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Information card for entry 2239528
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| Coordinates | 2239528.cif |
|---|---|
| Structure factors | 2239528.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-Chloro-2-methylanilinium chloride monohydrate |
|---|---|
| Formula | C7 H11 Cl2 N O |
| Calculated formula | C7 H11 Cl2 N O |
| SMILES | Clc1c(c([NH3+])ccc1)C.O.[Cl-] |
| Title of publication | 3-Chloro-2-methylanilinium chloride monohydrate |
| Authors of publication | Maroua, Arbi; Lamia, Khederi; Ahmed, Hamdi; Mohamed, Rzaigui |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | o643 |
| a | 7.434 ± 0.004 Å |
| b | 7.475 ± 0.003 Å |
| c | 16.785 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 932.7 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1571 |
| Residual factor for significantly intense reflections | 0.0547 |
| Weighted residual factors for significantly intense reflections | 0.1299 |
| Weighted residual factors for all reflections included in the refinement | 0.1628 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.92 |
| Diffraction radiation wavelength | 0.56087 Å |
| Diffraction radiation type | AgKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239528.cif 2239528.hkl |
| 181895 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/95. |
2239528.cif 2239528.hkl |
| 181314 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/95. |
2239528.cif 2239528.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239528.cif 2239528.hkl |
| 113296 | 2014-05-10 | cif/ hkl/ Adding structures of 2239528 via cif-deposit CGI script. |
2239528.cif 2239528.hkl |
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