Home / Articles / Cambridge Structural Database as a tool for studies of general structural features of organic molecular crystals

Cambridge Structural Database as a tool for studies of general structural features of organic molecular crystals

Lyudmila Nikolaevna Kuleshova 1
Lyudmila Nikolaevna Kuleshova
, 
Mikhail Yuvenal'evich Antipin 1
Mikhail Yuvenal'evich Antipin
1 A. N. Nesmeyanov Institute of Organoelement Compounds of the Russian Academy of Sciences, Moscow
10.1070/RC1999v068n01ABEH000453
Published 30 November 1998
Communication , Volume 68, Issue 1, 1-18
21
Share
Cite this
GOST
 | 
Cite this
GOST
Copy cite
Kuleshova L. N., Antipin M. Y. Cambridge Structural Database as a tool for studies of general structural features of organic molecular crystals // Russian Chemical Reviews. 1999. Vol. 68. No. 1. pp. 1-18.
GOST all authors (up to 50)
Copy cite
Kuleshova L. N., Antipin M. Y. Cambridge Structural Database as a tool for studies of general structural features of organic molecular crystals // Russian Chemical Reviews. 1999. Vol. 68. No. 1. pp. 1-18.
RIS
 | 
Cite this
RIS
Copy cite
TY - JOUR
DO - 10.1070/RC1999v068n01ABEH000453
UR - https://rcr.colab.ws/publications/10.1070/RC1999v068n01ABEH000453
TI - Cambridge Structural Database as a tool for studies of general structural features of organic molecular crystals
T2 - Russian Chemical Reviews
AU - Kuleshova, Lyudmila Nikolaevna
AU - Antipin, Mikhail Yuvenal'evich
PY - 1999
DA - 1998/11/30
PB - ANO Editorial Board of the journal Uspekhi Khimii
SP - 1-18
IS - 1
VL - 68
ER -
BibTex
 | 
Cite this
BibTex (up to 50 authors)
Copy cite
@article{1999_Kuleshova,
author = {Lyudmila Nikolaevna Kuleshova and Mikhail Yuvenal'evich Antipin},
title = {Cambridge Structural Database as a tool for studies of general structural features of organic molecular crystals},
journal = {Russian Chemical Reviews},
year = {1999},
volume = {68},
publisher = {ANO Editorial Board of the journal Uspekhi Khimii},
month = {Nov},
url = {https://rcr.colab.ws/publications/10.1070/RC1999v068n01ABEH000453},
number = {1},
pages = {1--18},
doi = {10.1070/RC1999v068n01ABEH000453}
}
MLA
Cite this
MLA
Copy cite
Kuleshova, Lyudmila Nikolaevna, and Mikhail Yuvenal'evich Antipin. “Cambridge Structural Database as a tool for studies of general structural features of organic molecular crystals.” Russian Chemical Reviews, vol. 68, no. 1, Nov. 1999, pp. 1-18. https://rcr.colab.ws/publications/10.1070/RC1999v068n01ABEH000453.
Views / Visits / Downloads
19 / 19 / 10

Abstract

The review surveys and generalises data on the use of the Cambridge Structural Database (CSD) for studying and revealing general structural features of organic molecular crystals. It is demonstrated that software and facilities of the CSD allow one to test the applicability of a number of known concepts of organic crystal chemistry (the principle of close packing, the frequency of occurrence of space groups, the preferred formation of centrosymmetrical molecular crystals, etc.) on the basis of abundant statistical data. Examples of the use of the Cambridge Structural Database in engineering of molecular crystals and in the systematic search for compounds with specified properties are given. The bibliography includes 122 references.

References

1.
A Discrete Algorithm for Crystal Structure Prediction of Organic Molecules
Hofmann D.W., Lengauer T.
Acta Crystallographica Section A Foundations of Crystallography , 1997
3.
Polymorphic Forms of Organic Crystals at Room Conditions: Thermodynamic and Structural Implications
Gavezzotti A., Filippini G.
Journal of the American Chemical Society , 1995
4.
Are Crystal Structures Predictable?
Gavezzotti A.
Accounts of Chemical Research , 1994
5.
5
A. A. Krasnovskii
Dokl. Akad. Nauk SSSR , 1953
6.
van der Waals Volumes and Radii
Bondi A.
The Journal of Physical Chemistry , 1964
7.
7
E. Rabinowitch
"Photosynthesis" , 1956
8.
8
V. N. Kondrat'ev
"Kinetika Reaktsii v Gazovoi Faze" (Kinetics of Reactions in the Gas Phase) , 1959
9.
9
V. H. Lynch
Carnegie Inst. Year Book , 1954
10.
10
T. A. Kryukova
"Polyaro-graficheskii Analiz" (Polarographic Analysis) , 1959
11.
11
T. T. Bannister
Diss. Abstr. , 1959
12.
12
V. B. Evstigneev
Dokl. Akad. Nauk SSSR , 1950
13.
13
V. B. Evstigneev
Dokl. Akad. Nauk SSSR , 1954
14.
14
V. B. Evstigneev
Zhur. Fiz. Khim. , 1958
15.
15
A. S. Holt
"Research in Photosynthesis" , 1957
16.
16
A. A. Krasnovskii
Dokl. Akad. Nauk SSSR , 1949
17.
Tables of bond lengths determined by X-ray and neutron diffraction. Part 1. Bond lengths in organic compounds
Allen F.H., Kennard O., Watson D.G., Brammer L., Orpen A.G., Taylor R.
Journal of the Chemical Society Perkin Transactions 2 , 1987
18.
Supplement. Tables of bond lengths determined by X-ray and neutron diffraction. Part 2. Organometallic compounds and co-ordination complexes of the d- and f-block metals
Orpen A.G., Brammer L., Allen F.H., Kennard O., Watson D.G., Taylor R.
Journal of the Chemical Society Dalton Transactions , 1989
19.
19
A. A. Krasnovskii
Dokl. Akad. Nauk SSSR , 1959
20.
20
A. A. Krasnovskii
Dokl. Akad. Nauk SSSR , 1954
21.
21
A. A. Krasnovskii
Dokl. Akad. Nauk SSSR , 1958
22.
A revision of van der Waals atomic radii for molecular crystals: N, O, F, S, Cl, Se, Br and I bonded to carbon
Nyburg S.C., Faerman C.H.
Acta Crystallographica Section B Structural Science , 1985
23.
10.1021/jp953141+
25.
The estimation of average molecular dimensions from crystallographic data
Taylor R., Kennard O.
Acta Crystallographica Section B Structural Science , 1983
26.
Comparison of X-ray and neutron diffraction results for the N-H ...O=C hydrogen bond
Taylor R., Kennard O.
Acta Crystallographica Section B Structural Science , 1983
27.
The estimation of average molecular dimensions. 2. Hypothesis testing with weighted and unweighted means
Taylor R., Kennard O.
Acta Crystallographica Section A Foundations of Crystallography , 1985
31.
Systematic analysis of structural data as a research technique in organic chemistry
Allen F.H., Kennard O., Taylor R.
Accounts of Chemical Research , 1983
32.
32
A. A. Krasnovskii
Dokl. Akad. Nauk SSSR , 1952
33.
Dahl T., Kozma D., Ács M., Weidlein J., Schnöckel H., Paulsen G.B., Nielsen R.I., Olsen C.E., Pedersen C., Stidsen C.E.
Acta Chemica Scandinavica , 2008
35.
Distribution of Molecular Centres in Crystallographic Unit Cells
Motherwell W.D.
Acta Crystallographica Section B Structural Science , 1997
36.
36
J. Billon
Bull. Soc. chim. France , 1960
37.
Space groups rare for organic structures. I. Triclinic, monoclinic and orthorhombic crystal classes
Wilson A.J.
Acta Crystallographica Section A Foundations of Crystallography , 1988
38.
Space groups rare for organic structures. II. Analysis by arithmetic crystal class
Wilson A.J.
Acta Crystallographica Section A Foundations of Crystallography , 1990
40.
Space groups rare for organic structures. III. Symmorphism and inherent molecular symmetry
Wilson A.J.
Acta Crystallographica Section A Foundations of Crystallography , 1993
42.
Space-group frequencies of proteins and of organic compounds with more than one formula unit in the asymmetric unit
Padmaja N., Ramakumar S., Viswamitra M.A.
Acta Crystallographica Section A Foundations of Crystallography , 1990
43.
43
N. Bunge
Ber. Deutsch. Chem. Ges. , 1870
45.
Lattice symmetry determination
Mighell A.D., Rodgers J.R.
Acta Crystallographica Section A , 1980
46.
Towards a Grammar of Crystal Packing
Brock C.P., Dunitz J.D.
Chemistry of Materials , 1994
47.
47
G. Oster
"Research in Photosynthesis" , 1957
48.
48
A. A. Krasnovskii
Dokl. Akad. Nauk SSSR , 1955
49.
49
A. A. Krasnovskii
Biofizika , 1958
50.
Influence of molecular dipole interactions on solid-state organization
Whitesell J.K., Davis R.E., Saunders L.L., Wilson R.J., Feagins J.P.
Journal of the American Chemical Society , 1991
51.
On the validity of Wallach's rule: on the density and stability of racemic crystals compared with their chiral counterparts
Brock C.P., Schweizer W.B., Dunitz J.D.
Journal of the American Chemical Society , 1991
52.
52
V. B. Evstigneev
Dokl. Akad. Nauk SSSR , 1957
53.
53
D. Porretand E. Rabinowitch
Nature , 1937
58.
58
N. E. Khomutov
1953
59.
59
H. Linshitz
"Research in Photosynthesis" , 1957
60.
60
A. N. Terenin
Optika i Spektrosk. , 1956
64.
Crystal Engineering: Strategies and Architectures
Aakeröy C.B.
Acta Crystallographica Section B Structural Science , 1997
65.
65
A. A. Krasnovskii
Biofizika , 1959
66.
The Cambridge Crystallographic Data Centre: computer-based search, retrieval, analysis and display of information
Allen F.H., Bellard S., Brice M.D., Cartwright B.A., Doubleday A., Higgs H., Hummelink T., Hummelink-Peters B.G., Kennard O., Motherwell W.D., Rodgers J.R., Watson D.G.
Acta Crystallographica Section B , 1979
70.
Anisotropic atom–atom forces and the space group of solid chlorine
Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences , 1979
72.
The Nature of -Cl.cntdot..cntdot..cntdot.Cl- Intermolecular Interactions
Price S.L., Stone A.J., Lucas J., Rowland R.S., Thornley A.E.
Journal of the American Chemical Society , 1994
73.
75
V. B. Evstigneev
Dokl. Akad. Nauk SSSR , 1950
74.
77
A. A. Krasnovskii
Dokl. Akad. Nauk SSSR , 1948
75.
78
A. A. Krasnovskii
Dokl. Akad. Nauk SSSR , 1949
77.
Crystal packing of hydrocarbons. Effects of molecular size, shape and stoichiometry
Gavezzotti A.
Acta Crystallographica Section B Structural Science , 1990
78.
81
J. C. Ghosh
J. Indian Chem. Soc. , 1934
79.
Structural classes and space groups of organic homomolecular crystals: new statistical data
Belsky V.K., Zorkaya O.N., Zorky P.M.
Acta Crystallographica Section A Foundations of Crystallography , 1995
80.
Space-group frequencies for organic compounds
Mighell A.D., Himes V.L., Rodgers J.R.
Acta Crystallographica Section A Foundations of Crystallography , 1983
81.
The perils of Cc : comparing the frequencies of falsely assigned space groups with their general population
Baur W.H., Kassner D.
Acta Crystallographica Section B Structural Science , 1992
83.
Packing analysis of organic crystals containing carbonyl or cyano groups
Gavezzotti A.
The Journal of Physical Chemistry , 1990
85.
Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model
Dewar M.J., Zoebisch E.G., Healy E.F., Stewart J.J.
Journal of the American Chemical Society , 1985
87.
90
V. B. Evstigneev
Dokl. Akad. Nauk SSSR , 1951
88.
91
L. M. Vorob'eva
Biokhimiya , 1956
89.
92
A. A. Krasnovskii
Dokl. Akad. Nauk SSSR , 1948
90.
93
V. B. Evstigneev
Dokl. Akad. Nauk SSSR , 1956
91.
A New Polymorphic Modification of Tetrathiafulvalene. Crystal Structure, Lattice Energy and Intermolecular Interactions
Ellern A., Bernstein J., Becker J.Y., Zamir S., Shahal L., Cohen S.
Chemistry of Materials , 1994
92.
Disappearing Polymorphs
Dunitz J.D., Bernstein J.
Accounts of Chemical Research , 1995
94.
Polymorphic transformations in crystal growth
Sato K.
Journal Physics D: Applied Physics , 1993
95.
98
W. Franke
Chem. Zentr. , 1954
98.
Empirical intermolecular potentials for organic crystals: the `6-exp' approximation revisited
Filippini G., Gavezzotti A.
Acta Crystallographica Section B Structural Science , 1993
100.
Dipiperidine disulphide
Minshall P.C., Sheldrlck G.M.
Acta Crystallographica Section B , 1977
101.
Kivekäs R., Laitalainen T., Trogen L., Aasen A.J., Fischer G.W.
Acta Chemica Scandinavica , 1987
102.
Polymorphism and disordered structures of o-chlorobenzamide
Kato Y., Takaki Y., Sakurai K.
Acta Crystallographica Section B , 1974
103.
The crystal structure of a monoclinic phase of m-nitrophenol
Pandarese F., Ungaretti L., Coda A.
Acta Crystallographica Section B , 1975
104.
Electron-density study of m-nitrophenol in the orthorhombic structure
Hamzaoui F., Baert F., Wojcik G.
Acta Crystallographica Section B Structural Science , 1996
105.
The crystal structure of bis-trimethylbenzylammoniumtetrachlorocuprate (II)
Bonamico M., Dessy G., Vaciago A.
Theoretical Chemistry Accounts , 1967
107.
MISSYM1.1 – a flexible new release
Le Page Y.
Journal of Applied Crystallography , 1988
108.
Pseudosymmetry in cholesterol monohydrate
Craven B.M.
Acta Crystallographica Section B , 1979
109.
112
A. G. Pozdeeva
Zhur. Prikl. Khim. , 1952
110.
113
H. Blum
"Photodynamic Action and Diseases caused Light" , 1940
111.
114
L. Segal
"Chemical Reactions of Polymers" , 1964
112.
115
A. A. Krasnovskii
Dokl. Akad. Nauk SSSR , 1957
113.
116
V. B. Evstigneev
Dokl. Akad. Nauk SSSR , 1957
114.
Molecular packing modes. Carboxylic acids
Leiserowitz L.
Acta Crystallographica Section B , 1976
115.
Molecular packing modes. Part III. Primary amides
Leiserowitz L., Schmidt G.M.
Journal of the Chemical Society A Inorganic Physical Theoretical , 1969
116.
Molecular-packing modes. N-Methylamides
Leiserowitz L., Tuval M.
Acta Crystallographica Section B , 1978
117.
Hydrogen bond length in homomolecular organic crystals
Kuleshova L.N., Zorkii P.M.
Acta Crystallographica Section B , 1981
118.
Graphical enumeration of hydrogen-bonded structures
Kuleshova L.N., Zorky P.M.
Acta Crystallographica Section B , 1980
119.
The role played by C–H...O and C–H...N interactions in determining molecular packing and conformation
Berkovitch-Yellin Z., Leiserowitz L.
Acta Crystallographica Section B Structural Science , 1984
120.
Encoding and decoding hydrogen-bond patterns of organic compounds
Etter M.C.
Accounts of Chemical Research , 1990