Information card for entry 2206879
Chemical name |
4-Phenyl-14,18-dithia-4-phosphatricyclo[18.4.0.0^7,12^]tetracosa-2,5- dien-4-one benzene solvate |
Formula |
C30 H30 O P S2 |
Calculated formula |
C30 H30 O P S2 |
SMILES |
c1ccccc1.C/1=C\c2ccccc2CSCCCSCc2ccccc2/C=C/P1(=O)c1ccccc1 |
Title of publication |
4-Phenyl-14,18-dithia-4-phosphatricyclo[18.4.0.0^7,12^]tetracosa-2,5-dien-4-one benzene hemisolvate |
Authors of publication |
Wieczorek, Wanda; Trzesowska, Agata; Kruszynski, Rafal |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2005 |
Journal volume |
61 |
Journal issue |
10 |
Pages of publication |
o3304 - o3306 |
a |
5.492 ± 0.001 Å |
b |
14.098 ± 0.001 Å |
c |
18.056 ± 0.001 Å |
α |
101.92 ± 0.01° |
β |
91.52 ± 0.01° |
γ |
100.83 ± 0.01° |
Cell volume |
1340.4 ± 0.3 Å3 |
Cell temperature |
291.3 ± 0.3 K |
Ambient diffraction temperature |
291.3 ± 0.3 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 |
0.0656 |
Residual factor for significantly intense reflections |
0.0622 |
Weighted residual factors for significantly intense reflections |
0.1768 |
Weighted residual factors for all reflections included in the refinement |
0.1822 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.081 |
Diffraction radiation wavelength |
1.54178 Å |
Diffraction radiation type |
CuKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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https://www.crystallography.net/2206879.html