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Information card for entry 8104621
Preview
| Coordinates | 8104621.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H20 F N3 O6 S |
|---|---|
| Calculated formula | C21 H20 F N3 O6 S |
| Title of publication | The crystal structure of 1-[5-(2-fluorophenyl)-1-(pyridine-3-sulfonyl)-1H-pyrrol-3-yl]-N-methylmethanaminium 3-carboxyprop-2-enoate, C21H20FN3O6S |
| Authors of publication | Gong, Yi-Xia; Geng, Yi-Ding; Zhou, Shu-Jing; Wang, Gui-Yan |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2021 |
| Journal volume | 236 |
| Journal issue | 5 |
| Pages of publication | 911 - 913 |
| a | 7.8502 ± 0.0004 Å |
| b | 7.9892 ± 0.0004 Å |
| c | 34.9707 ± 0.0019 Å |
| α | 90° |
| β | 92.5 ± 0.001° |
| γ | 90° |
| Cell volume | 2191.2 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0624 |
| Residual factor for significantly intense reflections | 0.0502 |
| Weighted residual factors for significantly intense reflections | 0.1279 |
| Weighted residual factors for all reflections included in the refinement | 0.1361 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273322 (current) | 2022-03-04 | cif/ Adding structures of 8104621 via cif-deposit CGI script. |
8104621.cif |
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Users of the data should acknowledge the original authors of the
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