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Information card for entry 2022329
Preview
| Coordinates | 2022329.cif |
|---|---|
| Structure factors | 2022329.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Methyl-6-nitroanilinium hydrogen sulfate |
|---|---|
| Formula | C7 H10 N2 O6 S |
| Calculated formula | C7 H10 N2 O6 S |
| SMILES | S(=O)(=O)([O-])O.O=N(=O)c1c([NH3+])c(ccc1)C |
| Title of publication | Structural and theoretical analysis of 2-chloro-4-nitroaniline and 2-methyl-6-nitroaniline salts |
| Authors of publication | Medviediev, Volodymyr; Daszkiewicz, Marek |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 3 |
| Pages of publication | 125 - 136 |
| a | 7.0966 ± 0.0005 Å |
| b | 8.3785 ± 0.0008 Å |
| c | 17.5115 ± 0.0018 Å |
| α | 90° |
| β | 100.185 ± 0.009° |
| γ | 90° |
| Cell volume | 1024.81 ± 0.16 Å3 |
| Cell temperature | 295 ± 1 K |
| Ambient diffraction temperature | 295 ± 1 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 | 0.0568 |
| Residual factor for significantly intense reflections | 0.0442 |
| Weighted residual factors for significantly intense reflections | 0.1317 |
| Weighted residual factors for all reflections included in the refinement | 0.1356 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| 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 |
|---|---|---|---|
| 263878 (current) | 2021-04-06 | cif/ Updating files of 2022325, 2022326, 2022327, 2022328, 2022329 Original log message: Adding full bibliography for 2022325--2022329.cif. |
2022329.cif 2022329.hkl |
| 262087 | 2021-02-19 | cif/ hkl/ Adding structures of 2022325, 2022326, 2022327, 2022328, 2022329 via cif-deposit CGI script. |
2022329.cif 2022329.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.