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Information card for entry 2108519
Preview
| Coordinates | 2108519.cif |
|---|---|
| Structure factors | 2108519.hkl |
| Original paper (by DOI) | HTML |
| Formula | C7 H10 N2 O6 S |
|---|---|
| Calculated formula | C7 H10 N2 O6 S |
| SMILES | S(=O)(=O)(O)[O-].O=N(=O)c1ccc(c([NH3+])c1)C |
| 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 | 12.8927 ± 0.0002 Å |
| b | 4.97471 ± 0.0001 Å |
| c | 31.5518 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2023.65 ± 0.07 Å3 |
| Cell temperature | 295 ± 1 K |
| Ambient diffraction temperature | 295 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0535 |
| Residual factor for significantly intense reflections | 0.0443 |
| Weighted residual factors for significantly intense reflections | 0.1138 |
| Weighted residual factors for all reflections included in the refinement | 0.1204 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| 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. |
2108519.cif 2108519.hkl |
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Users of the data should acknowledge the original authors of the
structural data.