Pinkerton Publications

PUBLICATIONS OF ALAN PINKERTON
(From 1995)

Cryogenic (< 20 K) Helium Cooling Mitigates Radiation Damage to Protein Crystals. Chinte, U.; Shah, B.; Chen, Y.-S.; Brister, K.; Pinkerton, A.A.; Schall C.A.; and Hanson, B.L.; Acta Crystallogr., 2007, D63, 486-492.
Chemical bonding and intermolecular interactions in energetic materials : 1,3,4-trinitro-7,8-diazapentalene. Chen, Y.-S.; Stash, A.I.; and Pinkerton, A.A.; Acta Crystallogr., 2007, B63, 309-318.
Experimental Charge Density Study of Estrogens: 17β-Estradiol•Urea. Parrish, D.; Zhurova, E.A.; Kirschbaum, K.; and Pinkerton, A.A.; J. Phys. Chem. B, 2006, 110, 26442-26447.
Atoms-in-Molecules Study of Intra- and Intermolecular Bonding in the Pentaerythritol Tetranitrate Crystal . Zhurova, E.A.; Stash, A.I.; Tsirelson, V.G.; Zhurov, V.V.; Bartashevich, E.V.; Potemkin, V.A.; and Pinkerton, A.A.; J. Am. Chem. Soc., 2006, 128, 14728-14734.
OD-twinning Model and Stacking Faults in α-NTO. Schwarzenbach, D.; Kirschbaum, K.; and Pinkerton, A.A., Acta Crystallogr., 2006, B62, 944-948.
Transferability of Molecular and Crystal Properties from Experimental and Theoretical Electron Densities in Ethyl 4,6-dimethyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate. Tsirelson, V.G.; Stash, A.I.; Potemkin, V.A.; Rykounov, A.A.; Shutalev, A.D.; Zhurova, E.A.; Zhurov, V.V.; Pinkerton, A.A.; Gurskaya, G.V.; and Zavodnik, V.E., Acta Crystallogr., 2006 , B62, 676-688.
Experimental and Theoretical Electron Density Study of Estrone. Zhurova, E.A.; Matta, C.F.; Wu, N.; Zhurov, V.V.; and Pinkerton, A.A. J. Am. Chem. Soc. , 2006, 128 , 8849-8861.
Chemical bonding in pentaerythritol at very low temperature or at high pressure: an experimental and theoretical study. Zhurova, E.A.; Tsirelson, V.G.; Zhurov, V.V.; Stash, A.I.; and Pinkerton, A.A. Acta Crystallogr., 2006 , B62 , 513-520.
Energetic Materials: α-NTO Crystallizes as a 4-Component Twin. Bolotina, N.B.; Kirschbaum, K.; and Pinkerton, A.A.; Acta Crystallogr., 2005 , B61, 577-584.
Accurate Charge Densities in Under a Day with a Home X-Ray Source. Zhurov, V.V.; Zhurova, E.A.; Chen Y.-S.; and Pinkerton, A.A.; J. Appl. Crystallogr. , 2005 , 38, 827-829.
Sample Size: An Important Parameter in Flash-Cooling Macromolecular Crystallization Solutions. Chinte, U.; Shah, B.; DeWitt, K.; Kirschbaum, K.; Pinkerton, A.A.; and Schall, C.A.; J. Appl. Cryst., 2005, 38, 412-419.
Electronic Energy Distributions in Energetic Materials: NTO and the Biguanidinium Dinitramides. Zhurova, E.A.; Tsirelson, V.G.; Stash, A.I.; Yakovlev, M.V.; and Pinkerton, A.A; J. Phys. Chem. B., 2004, 108, 20173-20179.
Energetic Materials: Variable Temperature Crystal Structures of g and e-HNIW Polymorphs. Bolotina, N.B.; Hardie, M.J.; Speer, R.L.; and Pinkerton. A.A.; J. Appl. Cryst., 2004, 37, 808-814.
Synthesis and structure of [(nitrito-O,O')bis(di-2-pyridylamine)copper(II)] nitrite. Holder, A.A.; Stibrany, R.T.; Bolotina, N.B.; Hall, M.; Payne, V.C.R.; Kirschbaum, K.; Pinkerton, A.A.; and Newton, A.M.; J. Chem. Cryst., 2004, 34, 383-386.
Dinitramide Ion: Robust Molecular Charge Topology Accompanies an Enhanced Dipole Moment in its Ammonium Salt. Ritchie, J.P.; Zhurova, E.A.; Martin, A.; and Pinkerton, A.A.; J. Phys. Chem. B., 2003, 107, 14576-14589.
Mechanisms of Exchange Modulation in Trimethylenemethane-type Biradicals: The Roles of Conformation and Spin Density. Schultz, D.A.; Fico, R.M.; Lee, H.; Kampf, J.W.; Kirschbaum, K.; Pinkerton, A.A.; and Boyle, P.D.; J. Am. Chem. Soc., 2003, 125, 15426-15432.
Energetic materials: variable temperature crystal structures of two biguanidinium dinitramides. Bolotina, N.B.; Hardie, M.J.; and Pinkerton, A.A.; J. Appl. Crystallogr., 2003, 36, 1334-1341.
A Standard Local Coordinate System for Multipole Refinements of the Estrogen Core Structure. Chen, Y.-S.; Kirschbaum, K.; Parrish D.A.; Poomani, K.; and Pinkerton A.A.; and Zhurova, E.A.; J. Appl. Crystallogr., 2003, 36, 1464-1466.
Mechanisms of Exchange Modulation in Trimethylenemethane-type Biradicals: The Roles of Conformation and Spin Density. Schultz, D.A.; Fico, R.M.; Lee, H.; Kampf, J.W.; Kirschbaum, K.; Pinkerton, A.A.; and Boyle, P.D.; J. Am. Chem. Soc., 2003, 125, 15426-15432.
Dinitramide Ion: Robust Molecular Charge Topology Accompanies an Enhanced Dipole Moment in its Ammonium Salt. Ritchie, J.P.; Zhurova, E.A.; Martin, A.; and Pinkerton, A.A., J. Phys. Chem. B, 2003, 107, 14576-14589.

Structural Trends and Variations in Dinitramide Salts. Pinkerton, A.A. and Ritchie, J.P., J. Mol. Struc., 2003, 657, 57-74.

Structures of Divalent Transition Metal Salts of 4-Aminonaphthalene-1-sulfonate: Unexpected Variations in Layering Pattern. Morris, J.E.; Squattrito, P.J.; Kirschbaum, K.; and Pinkerton, A.A., J. Chem. Crystallogr., 2003, 33, 307-321.

Energetic Materials: Variable Temperature Crystal Structure of β-NTO. Bolotina N.B.; Zhurova, E.A.; and Pinkerton, A.A., J. Appl. Crystallogr., 2003, 36, 280-285.

A New Structure of a 1,3,5[10]-Estratriene-3,17b-diol Solvate: Estradiol0.66(CH₃OH)0.33(H₂O). Parrish, D.A.; and Pinkerton, A.A., Acta. Crystallogr., 2003, C59, o80-o82.

Experiments Testing the Abatement of Radiation Damage in D-Xylose Isomerase Crystals with Cryogenic Helium. Hanson, B.L.; Harp, J.M.; Kirschbaum, K.; Schall, C.A.; DeWitt, K.; Howard, A.; Pinkerton, A.A.; and Bunick, G.J., J. Synchr. Rad., 2002, 9, 375-381.

Resonance Stabilized 1,2,3-Dithiazolo-1,2,3-dithiazolyls as Neutral π-Radical Conductors. Beer, L.; Brusso, J.L.; Cordes, A.W.; Haddon, R.C.; Itkis, M.E.; Kirschbaum, K.; MacGregor, D.S.; Oakley, R.T.; Pinkerton, A.A.; and Reed, R.W., J. Am. Chem. Soc., 2002, 124, 9498-9509.

Chemical Bonding in Biguanidinium Dinitramide and Biguanidinium Bis-Dinitramide from Experimental X-ray Diffraction Data. Zhurova, E.A.; Martin, A.; and Pinkerton, A.A., J. Am. Chem. Soc., 2002, 124, 8741-8750.

catena-Diaqua-dichloro-(μ-1,4-dioxane-O,O')-iron(II). Speer, R.L. and Pinkerton A.A., Acta Crystallogr., 2002, C58, m441-m442 (and cover).

The Crystal and Molecular Structures of 1-Naphthylphenyliodonium Tetrafluoroborate and 1- Naphthylphenyliodonium Tetrakis(pentafluorophenyl)gallate. Kaafarani, B.R.; Gu, H.; Pinkerton, A.A.; and Neckers, D.C., J. Chem. Soc. Dalton Trans, 2002, 2318-2321.

Spontaneous Assembly of a Polymeric Helicate of Sodium with LVO₂ Units Forming the Strand : Photo-Induced Transformation in to Mixed-Valence Product. Dutta, S.K.; Samanta, S.; Mukhopadhyay, S.; Burckel, P.; Pinkerton, A.A.; and Chaudhury, M.; Inorg. Chem., 2002, 41, 2946-2952.

Characterizing the oxygen-oxygen interaction in the dinitramide anion. Zhurova, E.A.; Tsirelson, V.G.; Stash, A.I.; and Pinkerton, A.A., J. Am. Chem. Soc., 2002, 124, 4574-4575.

Synthesis of an unusual, cage-functionalized molecular cleft. Pinkerton, A.A.; Hardie, M.J.; Marchand, A.P.; and Kumar, K.A., J. Chem. Cryst., 2001, 31, 135-141.

Photoreaction of Platinum(II) β-Diketonate Complexes with Olefins. Wang, F.; Wu, X.; Pinkerton, A.A.; Kumaradhas, P.; and Neckers, D.C., Inorg. Chem., 2001, 40, 6000-6003.

High order stacking of a perfluoro “Y-enyne? Kaafarani, B.K.; Pinkerton, A.A.; and Neckers, D.C., Tetrahed. Lett., 2001, 42, 8137-8139

Macromolecular Data Collection with Cryogenic Helium. Hanson, B.L.; Harp, J.M.; Kirschbaum, K.; Parrish, D.A.; E. Timm, D.E.; Howard, A.; Pinkerton^,A.A.; and Bunick, G.J., J. Cryst. Growth, 2001, 232, 536-544.

Chemical bonding in energetic materials: beta-NTO. Zhurova, E.A.; Pinkerton, A.A. Acta Crystallogr. 2001, B57, 359-365.

Dimeric Phenalenyl-Based Neutral Radical Molecular Conductors. Chi, X.; Itkis, M.E.; Kirschbaum, K.; Pinkerton, A.A.; Oakley, R.T.; Cordes, A.W.; Haddon, R.C. J.Am. Chem. Soc. 2001, 123, 4041-4048.

New Silylated Iminophosphorano(amino)phosphines, Me₃Si=PPh ₂N(R)PPh₂ (R = Et, ⁿPr, ⁿBu). Crystal and Molecular Structure of Trimethylsilyliminophosphorano(propylimino)diphenyl-phosphine, Me₃Si=PPh₂N(ⁿPr)PPh₂. Further Oxidative Derivitization with S, Se, and Azides. Titanium(IV) Transmetallation of the Imine, and Synthesis of Rhodium(I), Palladium(II) and Platinum(II) Complexes of these Iminophosphorano(amino)phosphines. Balakrishna, M.S.; Teipel, S.; Pinkerton, A.A.; Cavell, R.G. Inorg. Chem. 2001, 40, 1802-1808.

Anisotropic Thermal Expansion of Potassium Dinitramide - A Variable Temperature Crystallographic Study. Hardie, M.J.; Martin, A.; Pinkerton, A.A.; Zhurova, E.A. Acta Crystallogr 2001, B57, 113-118.

Structure Determination of a Twinned Rb(H₂NC₁₀H ₆SO₃)7H₂O Crystal and Comparison to Related Alkali Metal Aminonaphthalenesulfonates. Martin, A.; Parrish, D.; Pinkerton, A.A.; Gunderman, B.J.; Squattrito, P.J. Z. Anorg. Allg. Chem. 2001, 627, 206-212.

2-Phenylglycerol: Crystal Structure and Conformational Considerations Pertaining to Formation of Its Related Oxetane. Erhardt, P.W.; Klis, W.A.; Nagy, P.I.; Kirschbaum, K.; Wu, N.; Martin, A.; Pinkerton, A.A. J. Chem. Crystallogr.2000, 30, 83-90.

Polymeric structures containing self-assembled Li-dioxane networks; syntheses and crystal structures of [{Li(dioxane)_2.5TaCl₄S}_n]^.n/2 dioxane and [{Li₂(dioxane)₃Cl}_n] [TaCl₆]_n. Hasche, S.; Mock, C.; Otto, J.; Schweppe, F.; Kirschbaum, K.; Krebs, B.; Pinkerton, A.A. Inorg. Chim. Acta 2000, 298, 9-15.

Linear Tricobalt Compounds with Di-(2-pyridyl)amide (dpa) Ligands: Temperature Dependence of the Structural and Magnetic Properties of Symmetrical and Unsymmetrical Forms of Co₃(dpa)₄Cl₂ in the Solid State. Clirac, R.; Cotton, F.A.; Daniels, L.M.; Dunbar, K.R.; Kirschbaum, K.; Murillo, C.A.; Pinkerton, A.A.; Schultz, A.J.; Wang, X. J. Am. Chem. Soc. 2000, 122, 6226-6236.

Charge Density Data from CCD Detectors. Pinkerton, A.A. in "Electron, Spin and Momentum Densities and Chemical Reactivity," P.G. Mezey and B. Robertson, eds., Klewer 2000, 213-223.

Accurate Charge Densities in Days - Use of Synchrotrons, Image Plates and Very Low Temperatures. Iversen, B.B.; Larsen, F.K.; Pinkerton, A.A.; Martin, A.; Darovsky, A.; Reynolds, P.A. Acta Crystallogr. 1999, B55, 363-374.

Use of an Open Flow Helium Cryostat for Macromolecular Cryocrystallography. Hanson, B.L; Martin, A.; Harp, J.M.; Bunick, C.G.; Parrish, D.A.; Kirschbaum, K.; Bunick, G.J.; Pinkerton, A.A. J. Appl. Cryst. 1999, 32, 814-820.

Conversion of 2,4-Dihydroxybenzaldehyde to 2-Benzoyloxy-4-hydroxybenzaldehyde and their Structural Characterization. Hu, Z.; Hardie, M.J.;P Burckel, P.; Pinkerton, A.A.; Erhardt, P.W. J. Chem. Crystallogr. 1999, 29, 185-191.

Cooperative Jahn-Teller Induced Phase Transition of TbVO₄: Single Crystal Structure Analysis of the Tetragonal High Temperature Phase and the Twinned Orthorhombic Phase below 33 K. Kirschbaum, K.; Martin, A.; Parrish, D.A.; Pinkerton, A.A. J. Phys. Condens. Mat. 1999, 11, 4483-4490.

Energetic Materials: The Preparation and Structural Characterization of Melaminium Dinitramide and Melaminium Nitrate. Tanbug, R; Kirschbaum, K.; Pinkerton, A.A. J. Chem. Crystallogr. 1999, 29, 45-55.

A Variable Temperature X-ray Diffraction Study of 4,7-Dioxatricyclo[3.2.1.0^3,6]octane and Characterization of the High Temperature (> 268 K) Plastic Crystalline Phase. Pinkerton, A.A. Mol. Cryst. Liq. Cryst. 1999, 325, 251-257.

Mixed Oxidation Divanadium(IV,V) Compound with Ligand Asymmetry: Electronic and Molecular Structure in Solution and in the Solid State. Dutta, S.K.; Samanta, S.; Kumar, S.B.; Han, O.H.; Burckel, P.; Pinkerton, A.A.; Chaudhury M.; Inorg. Chem. 1999, 38, 1982-1988.

Structure of 1,2,3,4,9,9-Hexachloro-6,7-tetrahydro-1,4-methanonaphthalene: A Facially Differentiated, Annulated 1,3-Cyclohexadiene. Pinkerton, A.A.; Burckel, P.M.; Marchand, A.P.; Dong, E.Z. J. Chem. Crystallogr. 1998, 28, 913-917.

Intramolecular Coupling Reactions of Allylic Thioethers with Diene Iron Tricarbonyl Systems. Pearson, A.J.; Alimardanov, A.; Pinkerton, A.A.; Parrish, D.A J. Org. Chem. 1998, 63, 6610-6618.

An Open Flow Helium Cryostat for X-ray Diffraction. Hardie, M.J., Kirschbaum,. K., Martin, A; Pinkerton, A.A. J. Appl. Cryst. 1998, 31, 815-817.

Characterization of Actinide Bonding in Th(S₂PMe₂)₄ by Synchrotron X-Ray Diffraction. Iversen, B.B.; Larsen, F.K.; Pinkerton, A.A.; Martin, A.; Darovsky, A.; Reynolds, P.A. Inorg. Chem. 1998, 37, 4559-4566.

Stereocontrolled Cyclization of Unactivated Alkene onto Cationic Dienyl Iron Tricarbonyl Systems. Pearson, A.J.; Alimardanov, A.; Pinkerton, A.A.; Fouchard, D.M.; Kirschbaum, K. Tetrahed. Let. 1998, 39, 5919-5922.

Charge Density Studies Using CCD Detectors - Oxalic Acid at 100 K Revisited. Martin, A.; Pinkerton, A.A. Acta Crystallogr. 1998, B54, 471-478.

Complexes of Niobium and Tantalum with Chloride-, Sulphide- and Oxideligands: Synthesis and Crystal Structure of (Tetrachloro)bis(disulfido)-(m-h²:h²-disulfido)(m-oxo) bismetallates [Cl₂(S₂)-Ta(m-O)(m-S₂Ta(S₂)Cl₂]^2- and [Cl₂(S₂)Nb(m-O)(m-S₂Nb(S₂)Cl₂]^2- as their tetraphenylphosphonium salts. Bösing, M.; Conrad, O.; Hommerich, B.; Kirschbaum, K.; Kövari, E.; Krebs, B.; Pinkerton, A.A.; Steinforth, W. Inorg. Chim. Acta 1998, 274, 251-256.

Intermolecular [2 + 2] Photocyclization of Ethyl 5-oxo-1a,2,5,5a,6,6a-hexahydro-2,6-methano-2aH-indeno-[5,6-b] oxirene-2a-carboxylate. Pinkerton, A.A.; Martin, A.; Marchand, A.P.; Devasagayaraj, A. J. Chem. Crystallogr. 1997, 27, 701-705.

(E)-2,2,5,5-Tetramethyl-3,4-diphenylhex-3-ene, C₂₂H₂₈. Gano, J.E.; Kluwe, C.; Kirschbaum, K.; Pinkerton, A.A.; Sekher, P.; Skrzypczak-Jankun, E.; Subramaniam, G.; Lenoir, D. Acta Crystallogr. 1997, C53, 1723-1725.

The Chelating Agent N,N,N',N'',N''',N'''-Triethylenetetraminehexacetic acid (TTHA). Finnen, D.C.; Pinkerton, A.A. Acta Crystallogr. 1997, C53, 1455-1457.

Studies on Lateral Stereocontrol Using the (p-allyl)molybdenum System. Pearson, A.J.; Neagu, I.B.; Pinkerton, A.A.; Kirschbaum, K.; Hardie, M.J. Organomet. 1997, 16, 4346-4354.

l/2 Contamination in CCD Area Detector Data. Kirschbaum, K.; Martin, A.; Pinkerton, A.A. J. Appl. Cryst. 1997, 30, 514-516.

Highly Stereoselective and Convergent Synthesis of Perhydro-8a-(hydroxymethyl)phenanthrene-1,2,4,5,7,8-hexol and Derivatives. Mosimann, H.; Vogel, P.; Pinkerton, A.A.; Kirschbaum, K. J. Org. Chem. 1997, 62, 3002-3007.

Dithiophosphinate Complexes of the UO₂²⁺ Ion Containing a Coordinated Water Molecule - Solid State Structures and Stereochemical Rigidity in Solution. Pinkerton, A.A.; Ahlers, F.-P.; Greiwing, H.F.; Krebs, B. Inorg. Chim. Acta 1997, 257, 77-81.

Energetic Materials - The Preparation and Structural Characterization of Three Biguanidinium Dinitramides. Martin, A.; Pinkerton, A.A.; Gilardi, R.D.; Bottaro, J.C. Acta Crystallogr. 1997, B53, 504-512.

Synthesis and Characterizarion of Phosphinimine-substituted Trifluoro- or Trichloro-p-benzoquinones and Their Cationic Rh(I) Complexes. The Crystal and Molecular Structure of 3,5,6-Trichloro-2-(triphenyphosphinimino)- p-benzoquinone. Li, J.; Katti, K.V.; Pinkerton, A.A.; Nar, H.; Cavell, R.G. Can. J. Chem. 1996, 74, 2378-2385.

Enantiomerically Pure Diels-Alder Adducts of Maleic Anhydride to Furfural Acetals through Thermodynamic Control. Single Crystal and Molecular Structure of (1S,4R,4'S,5'S)-1-(4',5'-dimethyldioxolan-2'-yl)- 5,6-dimethylidene-7-oxabicyclo-[2.2.1]hept-2-ene. Guidi, A.; Theurillat-Moritz, V.; Vogel, P.; Pinkerton, A.A. Tetrahed, Asymm. 1996, 7, 3153-3162.

Torturing the 7-Oxabicyclo[2.2.1]heptane Skeleton with an Oxetane Ring: Structure of 4,7-Dioxatricyclo[3.2.1.0^2,4]octane at 190 K. Pinkerton, A.A.; le Drian, C.; Vogel, P. Acta Crystallogr. 1996, C52, 2927-2929.

A Study of the Thermal Decomposition of Biguanidinium Diperchlorate using Thermogravimetry and Mass Spectroscopy. Dollimore, D.; Martin, A.; Pinkerton, A.A. Thermochim. Acta 1996, 285, 109-117.

Multifunctional Ligands. Phosphinimine-Substituted Cyanofluoroaromatics Including X-ray Molecular Structures of Three Representative Ligands 4,6-(CN)₂C₆F₂-1,3-(N=PPh₃)₂, 4,6-(CN)₂C₆F₂-1,3-(N=PPh₂Me)₂, and 4,6-(CN)₂C₆F₂-1-(N=PPh₃)-3-(N=PPh₂Me). Formation of Rhodium(I) Complexes. Li, J.; Pinkerton, A.A.; Finnen, D.C.; Kummer, M.; Martin, A.; Wiesemann, F.; Cavell, R.G. Inorg. Chem. 1996, 35, 5684-5692.

Two Energetic Ionic Materials: the Biguanidinium Perchlorates. Martin, A.; Pinkerton, A.A. Acta Crystallogr. 1996, C52, 1048-1052.

Energetic Materials. The Biguanidinium Nitrates. Martin, A.; Pinkerton, A.A.; Schiemann, A. Acta Crystallogr. 1996, C52, 966-970.

Charge Densities and Electrostatic Potentials for Energetic Materials. Pinkerton, A.A.; Martin, A. Mat. Res. Soc. Symp. Proc. 1996, 418, 49-53.

Melaminium Diperchlorate Hydrate. Martin, A.; Pinkerton, A.A. Acta Crystallogr. 1995, C51, 2174-2177.

An Unusual Spontaneous Reduction of Uranyl Ion to Uranium(IV). Greiwing, H.; Krebs, B.; Pinkerton, A.A. Inorg. Chim. Acta 1995, 234, 127-130.

Competition between Cheletropic and Homocheletropic Additions of Sulfur Dioxide to 2,3,5,6-Tetrakis(methylene)bicyclo[2.2.n]alkanes. Crystal and Molecular Structures of Two 3-Thiabicyclo[3.1.0]hexane 3,3-Dioxide Derivatives. Roulet, J.-M; Vogel, P.; Weisemann, F; Pinkerton, A.A.; Tetrahed. 1995, 51, 1685-1696.

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