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Information card for entry 2108517
Preview
| Coordinates | 2108517.cif |
|---|---|
| Structure factors | 2108517.hkl |
| Original paper (by DOI) | HTML |
| Formula | C7 H9 N3 O5 |
|---|---|
| Calculated formula | C7 H9 N3 O5 |
| SMILES | c1cc(N(=O)=O)cc([NH3+])c1C.[O-]N(=O)=O |
| Title of publication | Structural, theoretic and spectroscopic analysis of 2-methyl-5-nitroaniline salts with various inorganic acids |
| Authors of publication | Medviediev, Volodymyr; Daszkiewicz, Marek |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 6 |
| a | 8.1234 ± 0.0003 Å |
| b | 6.6252 ± 0.0002 Å |
| c | 8.5799 ± 0.0003 Å |
| α | 90° |
| β | 98.712 ± 0.003° |
| γ | 90° |
| Cell volume | 456.44 ± 0.03 Å3 |
| Cell temperature | 295 ± 1 K |
| Ambient diffraction temperature | 295 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 11 |
| Hermann-Mauguin space group symbol | P 1 21/m 1 |
| Hall space group symbol | -P 2yb |
| Residual factor for all reflections | 0.0502 |
| Residual factor for significantly intense reflections | 0.041 |
| Weighted residual factors for significantly intense reflections | 0.1105 |
| Weighted residual factors for all reflections included in the refinement | 0.1186 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 225414 (current) | 2019-11-09 | cif/ hkl/ Adding structures of 2108515, 2108516, 2108517, 2108518, 2108519, 2108520 via cif-deposit CGI script. |
2108517.cif 2108517.hkl |
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Users of the data should acknowledge the original authors of the
structural data.