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Information card for entry 7233418
Preview
| Coordinates | 7233418.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Dapsone nitromethane hemisolvate |
|---|---|
| Formula | C25 H27 N5 O6 S2 |
| Calculated formula | C25 H27 N5 O6 S2 |
| Title of publication | Experimental and computational approaches to produce and characterise isostructural solvates |
| Authors of publication | Braun, Doris E.; Gelbrich, Thomas; Griesser, Ulrich J. |
| Journal of publication | CrystEngComm |
| Year of publication | 2019 |
| Journal volume | 21 |
| Journal issue | 36 |
| Pages of publication | 5533 |
| a | 8.4167 ± 0.0002 Å |
| b | 16.3415 ± 0.0003 Å |
| c | 19.1383 ± 0.0004 Å |
| α | 90° |
| β | 95.832 ± 0.002° |
| γ | 90° |
| Cell volume | 2618.69 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.05 |
| Residual factor for significantly intense reflections | 0.0491 |
| Weighted residual factors for significantly intense reflections | 0.1269 |
| Weighted residual factors for all reflections included in the refinement | 0.1276 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.107 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Diffraction radiation X-ray symbol | K-L~3~ |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 223699 (current) | 2019-11-07 | cif/ Updating files of 7233417, 7233418 Original log message: Adding full bibliography for 7233417--7233418.cif. |
7233418.cif |
| 217659 | 2019-08-23 | cif/ Adding structures of 7233417, 7233418 via cif-deposit CGI script. |
7233418.cif |
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Users of the data should acknowledge the original authors of the
structural data.