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Information card for entry 2108025
Preview
| Coordinates | 2108025.cif |
|---|---|
| Structure factors | 2108025.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H22 F6 N4 O6 Si |
|---|---|
| Calculated formula | C14 H22 F6 N4 O6 Si |
| SMILES | c1(c(cc(cc1)N(=O)=O)C)[NH3+].F[Si](F)(F)(F)([F-])[F-].O.c1(c(cc(cc1)N(=O)=O)C)[NH3+].O |
| 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 | 15.0445 ± 0.0008 Å |
| b | 8.8682 ± 0.0004 Å |
| c | 8.1133 ± 0.0004 Å |
| α | 90° |
| β | 104.638 ± 0.005° |
| γ | 90° |
| Cell volume | 1047.32 ± 0.09 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.0764 |
| Residual factor for significantly intense reflections | 0.0471 |
| Weighted residual factors for significantly intense reflections | 0.1003 |
| Weighted residual factors for all reflections included in the refinement | 0.1128 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| 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. |
2108025.cif 2108025.hkl |
| 219800 | 2019-10-28 | cif/2 Fixing Z values and formulae |
2108025.cif 2108025.hkl |
| 188821 | 2016-12-02 | cif/ hkl/ Adding structures of 2108022, 2108023, 2108024, 2108025 via cif-deposit CGI script. |
2108025.cif 2108025.hkl |
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Users of the data should acknowledge the original authors of the
structural data.