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Information card for entry 7250093
Preview
| Coordinates | 7250093.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | phenylbutazone solvate with acetonitrile |
|---|---|
| Formula | C21 H23 N3 O2 |
| Calculated formula | C21 H23 N3 O2 |
| Title of publication | New approach for preparation of metastable phenylbutazone polymorphs |
| Authors of publication | Gabdulkhaev, Mukhammet Nafisovich; Simdyanova, Anastasia; Bolmatenkov, Dmitrii; Gubaidullin, Aidar Timergalievich; Mukhametzyanov, Timur; Ziganshin, Marat; Gorbatchuk, Valery |
| Journal of publication | CrystEngComm |
| Year of publication | 2025 |
| a | 17.9766 ± 0.0019 Å |
| b | 5.7375 ± 0.0005 Å |
| c | 18.7841 ± 0.0018 Å |
| α | 90° |
| β | 93.907 ± 0.004° |
| γ | 90° |
| Cell volume | 1932.9 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1794 |
| Residual factor for significantly intense reflections | 0.1394 |
| Weighted residual factors for significantly intense reflections | 0.2782 |
| Weighted residual factors for all reflections included in the refinement | 0.2957 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.145 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 298384 (current) | 2025-03-12 | cif/ Adding structures of 7250093, 7250094 via cif-deposit CGI script. |
7250093.cif |
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