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Information card for entry 2108443
Preview
| Coordinates | 2108443.cif |
|---|---|
| Structure factors | 2108443.hkl |
| Original IUCr paper | HTML |
| Common name | Clofaziminium saccharinate acetonitrile solvate |
|---|---|
| Chemical name | 1,1,3-trioxo-2,3-dihydro-1,2-benzothiazol-2-ide; N-[(2E)-10-(4-chlorophenyl)-3-[(4-chlorophenyl)amino] -2,10-dihydrophenazin-2-ylidene]propan-2-aminium; acetonitrile |
| Formula | C36.79 H31.18 Cl2 N6.39 O3 S |
| Calculated formula | C36.786 H31.179 Cl2 N6.393 O3 S |
| Title of publication | Structural variety of clofaziminium salts: effect of the counter-ion on clofaziminium conformation and crystal packing |
| Authors of publication | Bodart, Laurie; Tumanov, Nikolay; Wouters, Johan |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 4 |
| a | 7.997 ± 0.0003 Å |
| b | 13.5824 ± 0.0003 Å |
| c | 16.6638 ± 0.0007 Å |
| α | 80.214 ± 0.003° |
| β | 80.034 ± 0.004° |
| γ | 83.036 ± 0.003° |
| Cell volume | 1748.86 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0601 |
| Residual factor for significantly intense reflections | 0.0528 |
| Weighted residual factors for significantly intense reflections | 0.1342 |
| Weighted residual factors for all reflections included in the refinement | 0.1421 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 217185 (current) | 2019-07-20 | cif/ hkl/ Adding structures of 2108441, 2108442, 2108443, 2108444, 2108445, 2108446, 2108447 via cif-deposit CGI script. |
2108443.cif 2108443.hkl |
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Users of the data should acknowledge the original authors of the
structural data.