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Information card for entry 7241277
Preview
| Coordinates | 7241277.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1:1:1 Cocrystal of Olanzapine, Hydroquinone and Ethylbenzene |
|---|---|
| Formula | C31 H36 N4 O2 S |
| Calculated formula | C31 H36 N4 O2 S |
| Title of publication | Influence of crystal packing on the thermal properties of cocrystals and cocrystal solvates of olanzapine: insights from computations |
| Authors of publication | Surampudi, Anuja Venkata Sai Durga; Rajendrakumar, Satyasree; Nanubolu, Jagadeesh Babu; Balasubramanian, Sridhar; Surov, Artem O.; Voronin, Alexander P.; Perlovich, German L. |
| Journal of publication | CrystEngComm |
| Year of publication | 2020 |
| a | 9.2694 ± 0.0012 Å |
| b | 10.3353 ± 0.0013 Å |
| c | 14.9174 ± 0.0019 Å |
| α | 89.159 ± 0.004° |
| β | 86.632 ± 0.004° |
| γ | 82.387 ± 0.004° |
| Cell volume | 1414 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0957 |
| Residual factor for significantly intense reflections | 0.0559 |
| Weighted residual factors for significantly intense reflections | 0.1115 |
| Weighted residual factors for all reflections included in the refinement | 0.127 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7241277.cif |
| 256554 | 2020-09-19 | cif/ Adding structures of 7241271, 7241272, 7241273, 7241274, 7241275, 7241276, 7241277 via cif-deposit CGI script. |
7241277.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.