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Information card for entry 7230616
Preview
| Coordinates | 7230616.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H20 Br N O2 S |
|---|---|
| Calculated formula | C16 H20 Br N O2 S |
| Title of publication | Structural and energetic aspects of adamantane and memantine derivatives of sulfonamide molecular crystals: experimental and theoretical characterisation |
| Authors of publication | Voronin, Alexander P.; Volkova, Tatiana V.; Ilyukhin, Andrey B.; Trofimova, Tatiana P.; Perlovich, German L. |
| Journal of publication | CrystEngComm |
| Year of publication | 2018 |
| Journal volume | 20 |
| Journal issue | 25 |
| Pages of publication | 3476 |
| a | 11.0548 ± 0.0008 Å |
| b | 6.4659 ± 0.0004 Å |
| c | 21.654 ± 0.0014 Å |
| α | 90° |
| β | 102.382 ± 0.002° |
| γ | 90° |
| Cell volume | 1511.81 ± 0.17 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0599 |
| Residual factor for significantly intense reflections | 0.0368 |
| Weighted residual factors for significantly intense reflections | 0.0869 |
| Weighted residual factors for all reflections included in the refinement | 0.0968 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.994 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 229037 (current) | 2019-11-17 | cif/ Updating files of 7230615, 7230616, 7230617, 7230618, 7230619, 7230620, 7230621 Original log message: Adding full bibliography for 7230615--7230621.cif. |
7230616.cif |
| 207737 | 2018-05-11 | cif/ Adding structures of 7230615, 7230616, 7230617, 7230618, 7230619, 7230620, 7230621 via cif-deposit CGI script. |
7230616.cif |
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Users of the data should acknowledge the original authors of the
structural data.