Towards a realistic model for the quantitative evaluation of intermolecular potentials and for the rationalization of organic crystal structures. Part II. Crystal energy landscapesFor Part I, see ref. 4.Electronic Supplementary Information (ESI) is available: the crystallographic coordinates of all the crystal stuctures considered and the SCDS-Pixel input and output files have been deposited. See http://www.rsc.org/suppdata/ce/b3/b311836c/

A. Gavezzotti

doi:10.1039/b311836c

Towards a realistic model for the quantitative evaluation of intermolecular potentials and for the rationalization of organic crystal structures. Part II. Crystal energy landscapesFor Part I, see ref. 4.Electronic Supplementary Information (ESI) is available: the crystallographic coordinates of all the crystal stuctures considered and the SCDS-Pixel input and output files have been deposited. See http://www.rsc.org/suppdata/ce/b3/b311836c/

CrystEngComm ◽

10.1039/b311836c ◽

2003 ◽

Vol 5 (77) ◽

pp. 439 ◽

Cited By ~ 55

Author(s):

A. Gavezzotti

Keyword(s):

Crystal Structures ◽

Quantitative Evaluation ◽

Realistic Model ◽

Organic Crystal ◽

Supplementary Information ◽

Intermolecular Potentials ◽

Input And Output ◽

Electronic Supplementary Information

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Towards a realistic model for the quantitative evaluation of intermolecular potentials and for the rationalization of organic crystal structures. Part I. PhilosophyElectronic Supplementary Information (ESI) is available: the GAUSSIAN input files, the Pixel-SCDS input and output files have been deposited. See http://www.rsc.org/suppdata/ce/b3/b311831b/

CrystEngComm ◽

10.1039/b311831b ◽

2003 ◽

Vol 5 (76) ◽

pp. 429 ◽

Cited By ~ 70

Author(s):

A. Gavezzotti

Keyword(s):

Crystal Structures ◽

Quantitative Evaluation ◽

Realistic Model ◽

Organic Crystal ◽

Supplementary Information ◽

Intermolecular Potentials ◽

Input And Output ◽

Gaussian Input

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Preparation using metal oxide precursors and crystal structures of the copper and zinc vinylphosphonate materials M(O3PC2H3)·H2O (M = Cu, Zn)Electronic supplementary information (ESI) available: rotatable 3-D crystal structure diagrams in CHIME format. See http://www.rsc.org/suppdata/nj/b2/b200438k/

New Journal of Chemistry ◽

10.1039/b200438k ◽

2002 ◽

Vol 26 (7) ◽

pp. 906-909 ◽

Cited By ~ 13

Author(s):

Bouzid Menaa ◽

Benson M. Kariuki ◽

Ian J. Shannon

Keyword(s):

Crystal Structure ◽

Metal Oxide ◽

Crystal Structures ◽

Supplementary Information ◽

Copper And Zinc ◽

Electronic Supplementary Information

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Evaluation of the relative importance of Ti–Cl⋯H–N hydrogen bonds and supramolecular interactions between perfluorophenyl rings in the crystal structures of [Ti(NR)Cl2(NHMe2)2] (R = iPr, C6H5 or C6F5)Electronic supplementary information (ESI) available: characterisation and crystal data for compounds 1–3. See http://www.rsc.org/suppdata/cc/b1/b109251k/

Chemical Communications ◽

10.1039/b109251k ◽

2001 ◽

pp. 2738-2739 ◽

Cited By ~ 20

Author(s):

Nico Adams ◽

Andrew R. Cowley ◽

Stuart R. Dubberley ◽

Andrew J. Sealey ◽

Michael E. G. Skinner ◽

...

Keyword(s):

Hydrogen Bonds ◽

Crystal Structures ◽

Supramolecular Interactions ◽

Supplementary Information ◽

Relative Importance ◽

Crystal Data ◽

Electronic Supplementary Information

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Synthesis of 1,3-diazepines and ring contraction to cyanopyrrolesDiazepines. Part 2. For Part 1 see ref. 1.Electronic supplementary information (ESI) available: drawings of the crystal structures of compounds 6T and 9Tb (ORTEP); bond lengths and angles for compounds 6T, 9Tb, 25h and 28, and 15N NMR spectra of 21, 30, 27 and 37. See http://www.rsc.org/suppdata/ob/b3/b311247k/

Organic & Biomolecular Chemistry ◽

10.1039/b311247k ◽

2004 ◽

Vol 2 (2) ◽

pp. 246 ◽

Cited By ~ 19

Author(s):

Ales Reisinger ◽

Paul V. Bernhardt ◽

Curt Wentrup

Keyword(s):

Crystal Structures ◽

Nmr Spectra ◽

Supplementary Information ◽

15N Nmr ◽

Ring Contraction ◽

Bond Lengths ◽

Electronic Supplementary Information

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Modelling organic crystal structures using distributed multipole and polarizability-based model intermolecular potentials

Physical Chemistry Chemical Physics ◽

10.1039/c004164e ◽

2010 ◽

Vol 12 (30) ◽

pp. 8478 ◽

Cited By ~ 200

Author(s):

Sarah L. Price ◽

Maurice Leslie ◽

Gareth W. A. Welch ◽

Matthew Habgood ◽

Louise S. Price ◽

...

Keyword(s):

Crystal Structures ◽

Organic Crystal ◽

Intermolecular Potentials

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Specificity in template syntheses of hexaaza-macrobicyclic cages: [Pt(Me5-tricosatrieneN6)]4+ and [Pt(Me5-tricosaneN6)]4+Electronic supplementary information (ESI) available: tables of hydrogen atom position parameters, displacement parameters and torsional angles for all crystal structures and some electrochemical data and NMR spectral data for the hydrogenation of [Pt(Me5-tricosatrieneN6)]Cl4. See http://www.rsc.org/suppdata/ob/b2/b212326f/

Organic & Biomolecular Chemistry ◽

10.1039/b212326f ◽

2003 ◽

Vol 1 (9) ◽

pp. 1598-1608 ◽

Cited By ~ 10

Author(s):

Kylie N. Brown ◽

Rodney J. Geue ◽

Trevor W. Hambley ◽

David C. R. Hockless ◽

A. David Rae ◽

...

Keyword(s):

Hydrogen Atom ◽

Crystal Structures ◽

Spectral Data ◽

Supplementary Information ◽

Hydrogen Atom Position ◽

Electronic Supplementary Information ◽

Torsional Angles ◽

Atom Position

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Vibrational spectra and conformational isomerism of calixarene building blocks. II. Bis(2-hydroxyphenyl)methaneFor previous communication see ref. 1.Electronic supplementary information (ESI) available: Table 1S. Results obtained from geometry optimisation for conformer 2.I. See http://www.rsc.org/suppdata/p2/b1/b108745b/

Journal of the Chemical Society Perkin Transactions 2 ◽

10.1039/b108745b ◽

2001 ◽

pp. 67-71

Keyword(s):

Vibrational Spectra ◽

Building Blocks ◽

Supplementary Information ◽

Conformational Isomerism ◽

Geometry Optimisation ◽

Previous Communication ◽

Electronic Supplementary Information

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A computational and experimental search for polymorphs of parabanic acid – a salutary tale leading to the crystal structure of oxo-ureido-acetic acid methyl esterElectronic supplementary information (ESI) available: crystal structures of the 16 lattice energy minima in Table 2, in the space group setting used in the minimisation. See http://www.rsc.org/suppdata/ce/b2/b211784c/

CrystEngComm ◽

10.1039/b211784c ◽

2003 ◽

Vol 5 (2) ◽

pp. 3-9 ◽

Cited By ~ 21

Author(s):

T. C. Lewis ◽

D. A. Tocher ◽

G. M. Day ◽

S. L. Price

Keyword(s):

Crystal Structure ◽

Acetic Acid ◽

Crystal Structures ◽

Lattice Energy ◽

Supplementary Information ◽

Group Setting ◽

Space Group ◽

Experimental Search ◽

Acid Methyl

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Deriving intermolecular potentials for predicting the crystal structures of polar molecules

Philosophical Magazine B ◽

10.1080/13642819608239117 ◽

1996 ◽

Vol 73 (1) ◽

pp. 117-125 ◽

Cited By ~ 4

Author(s):

David S. Coombes

Keyword(s):

Crystal Structures ◽

Polar Molecules ◽

Intermolecular Potentials

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Solvent-dependent 44 square grid and 64.82 NbO frameworks formed by Cu(Pyac)2 (bis[3-(4-pyridyl)pentane-2,4-dionato]copper(ii))Electronic supplementary information (ESI) available: microanalyses of 1, 2, 6 and 10. See http://www.rsc.org/suppdata/cc/b3/b305457h/

Chemical Communications ◽

10.1039/b305457h ◽

2003 ◽

pp. 2166 ◽

Cited By ~ 124

Author(s):

Banglin Chen ◽

Frank R. Fronczek ◽

Andrew W. Maverick

Keyword(s):

Supplementary Information ◽

Square Grid ◽

Electronic Supplementary Information

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