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Information card for entry 2022327
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| Coordinates | 2022327.cif |
|---|---|
| Structure factors | 2022327.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Methyl-6-nitroanilinium bromide |
|---|---|
| Formula | C7 H9 Br N2 O2 |
| Calculated formula | C7 H9 Br N2 O2 |
| SMILES | [Br-].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 | 6.892 ± 0.0002 Å |
| b | 7.7281 ± 0.0003 Å |
| c | 8.921 ± 0.0002 Å |
| α | 76.646 ± 0.003° |
| β | 73.897 ± 0.002° |
| γ | 76.045 ± 0.002° |
| Cell volume | 436.12 ± 0.02 Å3 |
| Cell temperature | 295 ± 1 K |
| Ambient diffraction temperature | 295 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0342 |
| Residual factor for significantly intense reflections | 0.0262 |
| Weighted residual factors for significantly intense reflections | 0.0585 |
| Weighted residual factors for all reflections included in the refinement | 0.0608 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.109 |
| 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. |
2022327.cif 2022327.hkl |
| 262087 | 2021-02-19 | cif/ hkl/ Adding structures of 2022325, 2022326, 2022327, 2022328, 2022329 via cif-deposit CGI script. |
2022327.cif 2022327.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
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.
Users of the data should acknowledge the original authors of the
structural data.