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Information card for entry 8105731
Preview
| Coordinates | 8105731.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H10 N2 O4 |
|---|---|
| Calculated formula | C9 H10 N2 O4 |
| SMILES | c1(cc(C(=O)O)c(cc1)N(C)C)N(=O)=O |
| Title of publication | The cocrystal 2-(dimethylammonio)-5-nitrobenzoate – 2-(dimethylamino)-5-nitrobenzoic acid, C9H10N2O4 |
| Authors of publication | Cui, Jianqiang; Men, Jing; Liu, Bin |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2022 |
| Journal volume | 237 |
| Journal issue | 3 |
| Pages of publication | 489 - 491 |
| a | 9.722 ± 0.002 Å |
| b | 10.805 ± 0.002 Å |
| c | 10.947 ± 0.002 Å |
| α | 67.938 ± 0.004° |
| β | 66.25 ± 0.004° |
| γ | 72.978 ± 0.004° |
| Cell volume | 961.8 ± 0.3 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.053 |
| Residual factor for significantly intense reflections | 0.0421 |
| Weighted residual factors for significantly intense reflections | 0.1222 |
| Weighted residual factors for all reflections included in the refinement | 0.1339 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277491 (current) | 2022-08-31 | cif/ Adding structures of 8105731 via cif-deposit CGI script. |
8105731.cif |
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Users of the data should acknowledge the original authors of the
structural data.