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Information card for entry 2108741
Preview
| Coordinates | 2108741.cif |
|---|---|
| Structure factors | 2108741.hkl |
| Original paper (by DOI) | HTML |
| Formula | C32 H27 F3 N4 O3 |
|---|---|
| Calculated formula | C32 H27 F3 N4 O3 |
| Title of publication | Polymorphism and surface diversity arising from stress-induced transformations ‒ the case of multicomponent forms of carbamazepine |
| Authors of publication | Schneider-Rauber, Gabriela; Arhangelskis, Mihails; Bond, Andrew D.; Ho, Raimundo; Nere, Nandkishor; Bordawekar, Shailendra; Sheikh, Ahmad Y.; Jones, William |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 1 |
| Pages of publication | 54 - 67 |
| a | 5.2419 ± 0.0002 Å |
| b | 15.0825 ± 0.0005 Å |
| c | 18.4638 ± 0.0006 Å |
| α | 103.874 ± 0.002° |
| β | 93.756 ± 0.002° |
| γ | 97.404 ± 0.002° |
| Cell volume | 1398.3 ± 0.09 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 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 | 0.1215 |
| Residual factor for significantly intense reflections | 0.0818 |
| Weighted residual factors for significantly intense reflections | 0.2086 |
| Weighted residual factors for all reflections included in the refinement | 0.2407 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 261793 (current) | 2021-02-05 | cif/ Updating files of 2108741 Original log message: Adding full bibliography for 2108741.cif. |
2108741.cif 2108741.hkl |
| 261213 | 2021-01-26 | cif/ hkl/ Adding structures of 2108741 via cif-deposit CGI script. |
2108741.cif 2108741.hkl |
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Users of the data should acknowledge the original authors of the
structural data.