Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2022326
Preview
| Coordinates | 2022326.cif |
|---|---|
| Structure factors | 2022326.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Chloro-4-nitroanilinium hydrogen sulfate |
|---|---|
| Formula | C6 H7 Cl N2 O6 S |
| Calculated formula | C6 H7 Cl N2 O6 S |
| SMILES | Clc1c([NH3+])ccc(N(=O)=O)c1.S(=O)(=O)(O)[O-] |
| 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 | 16.1771 ± 0.0006 Å |
| b | 4.95335 ± 0.00016 Å |
| c | 12.8431 ± 0.0005 Å |
| α | 90° |
| β | 101.584 ± 0.004° |
| γ | 90° |
| Cell volume | 1008.17 ± 0.06 Å3 |
| Cell temperature | 295 ± 1 K |
| Ambient diffraction temperature | 295 ± 1 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 | 0.049 |
| Residual factor for significantly intense reflections | 0.0359 |
| Weighted residual factors for significantly intense reflections | 0.0921 |
| Weighted residual factors for all reflections included in the refinement | 0.0991 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| 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. |
2022326.cif 2022326.hkl |
| 262087 | 2021-02-19 | cif/ hkl/ Adding structures of 2022325, 2022326, 2022327, 2022328, 2022329 via cif-deposit CGI script. |
2022326.cif 2022326.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.