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Information card for entry 2108023
Preview
| Coordinates | 2108023.cif |
|---|---|
| Structure factors | 2108023.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C7 H10 N2 O6 S |
|---|---|
| Calculated formula | C7 H10 N2 O6 S |
| SMILES | S(=O)(=O)([O-])O.c1([NH3+])c(cc(N(=O)=O)cc1)C |
| Title of publication | Comparison of hydrogen bonds and diverse weak interactions of the nitro group in 2-methyl-4-nitroanilinium nitrate, bisulfate and two hexafluoridosilicates: elementary graph-set approach |
| Authors of publication | Daszkiewicz, Marek; Mielcarek, Agnieszka |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 6 |
| Pages of publication | 916 - 926 |
| a | 15.9394 ± 0.0004 Å |
| b | 5.01801 ± 0.00011 Å |
| c | 12.931 ± 0.0003 Å |
| α | 90° |
| β | 101.367 ± 0.002° |
| γ | 90° |
| Cell volume | 1013.99 ± 0.04 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0322 |
| Residual factor for significantly intense reflections | 0.0282 |
| Weighted residual factors for significantly intense reflections | 0.075 |
| Weighted residual factors for all reflections included in the refinement | 0.077 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2108023.cif 2108023.hkl |
| 188821 | 2016-12-02 | cif/ hkl/ Adding structures of 2108022, 2108023, 2108024, 2108025 via cif-deposit CGI script. |
2108023.cif 2108023.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.