Information card for entry 4505381
Common name |
1,3,5-tris(4-cyanobenzoyl)benzene |
Chemical name |
1,3,5-tris(4-cyanobenzoyl)benzene |
Formula |
C33 H20 Cl N3 O5 |
Calculated formula |
C33 H20 Cl N3 O5 |
SMILES |
O=C(c1cc(cc(c1)C(=O)c1ccc(cc1)C#N)C(=O)c1ccc(cc1)C#N)c1ccc(cc1)C#N.ClCC(=O)OC |
Title of publication |
Polymorphism and Pseudopolymorphism in the Triaroylbenzene Derivative 1,3,5-Tris(4-cyanobenzoyl)benzene |
Authors of publication |
Kumar, V. S. Senthil; Pigge, F. Christopher; Rath, Nigam P. |
Journal of publication |
Crystal Growth & Design |
Year of publication |
2004 |
Journal volume |
4 |
Journal issue |
6 |
Pages of publication |
1217 |
a |
8.9408 ± 0.0003 Å |
b |
11.3356 ± 0.0004 Å |
c |
14.3226 ± 0.0006 Å |
α |
89.952 ± 0.002° |
β |
78.573 ± 0.002° |
γ |
71.502 ± 0.002° |
Cell volume |
1346.3 ± 0.09 Å3 |
Cell temperature |
143 ± 2 K |
Ambient diffraction temperature |
143 ± 2 K |
Number of distinct elements |
5 |
Space group number |
2 |
Hermann-Mauguin space group symbol |
P -1 |
Hall space group symbol |
-P 1 |
Residual factor for all reflections |
0.1021 |
Residual factor for significantly intense reflections |
0.0609 |
Weighted residual factors for significantly intense reflections |
0.1173 |
Weighted residual factors for all reflections included in the refinement |
0.1321 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.038 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
No |
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https://www.crystallography.net/4505381.html