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Information card for entry 2022844
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| Coordinates | 2022844.cif |
|---|---|
| Structure factors | 2022844.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-(Dimethylazaniumyl)-2-hydroxyanilinium dichloride monohydrate |
|---|---|
| Formula | C8 H16 Cl2 N2 O2 |
| Calculated formula | C8 H16 Cl2 N2 O2 |
| Title of publication | Crystal structure studies and Hirshfeld surface analysis of 4-(dimethylazaniumyl)-2-hydroxyanilinium dichloride monohydrate at 90 K |
| Authors of publication | Anil Kumar, Haleyur G.; Mohan Kumar, Thaluru M.; Divakara, Thayamma R.; Geetha, Doreswamy; Yathirajan, Hemmige S.; Parkin, Sean |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | 9 |
| a | 9.6493 ± 0.0007 Å |
| b | 13.0873 ± 0.0008 Å |
| c | 10.4634 ± 0.0007 Å |
| α | 90° |
| β | 117.188 ± 0.002° |
| γ | 90° |
| Cell volume | 1175.36 ± 0.14 Å3 |
| Cell temperature | 90 ± 0.2 K |
| Ambient diffraction temperature | 90 ± 0.2 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 | 0.0233 |
| Residual factor for significantly intense reflections | 0.021 |
| Weighted residual factors for significantly intense reflections | 0.0616 |
| Weighted residual factors for all reflections included in the refinement | 0.0632 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.126 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 285856 (current) | 2023-08-24 | cif/ hkl/ Adding structures of 2022844 via cif-deposit CGI script. |
2022844.cif 2022844.hkl |
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Users of the data should acknowledge the original authors of the
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