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Information card for entry 8104995
Preview
| Coordinates | 8104995.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H10 Cl N O9 |
|---|---|
| Calculated formula | C8 H10 Cl N O9 |
| SMILES | C(=O)(c1cc(cc(c1)C(=O)O)[NH3+])O.Cl(=O)(=O)(=O)[O-].O |
| Title of publication | The crystal structure of 3,5-dicarboxybenzenaminium perchlorate monohydrate, C8H8ClNO9 |
| Authors of publication | Cai, Bin; Li, Shu-Jing; Zhu, Meng-En; Li, Meng-Qi; Meng, Yuning |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2019 |
| Journal volume | 235 |
| Journal issue | 1 |
| Pages of publication | 1 - 2 |
| a | 7.1284 ± 0.0003 Å |
| b | 8.5538 ± 0.0005 Å |
| c | 18.7089 ± 0.001 Å |
| α | 90° |
| β | 99.76 ± 0.002° |
| γ | 90° |
| Cell volume | 1124.26 ± 0.1 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150.15 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 | 0.0424 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.0982 |
| Weighted residual factors for all reflections included in the refinement | 0.1031 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0672 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274208 (current) | 2022-04-01 | cif/ Adding structures of 8104995 via cif-deposit CGI script. |
8104995.cif |
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Users of the data should acknowledge the original authors of the
structural data.