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Information card for entry 2108441
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| Coordinates | 2108441.cif |
|---|---|
| Structure factors | 2108441.hkl |
| Original IUCr paper | HTML |
| Common name | clofaziminium hydrogen fumarate |
|---|---|
| Chemical name | N-[(2E)-10-(4-chlorophenyl)-3-[(4-chlorophenyl)amino]-2,10-dihydrophenazin- 2-ylidene]propan-2-aminium (2E)-3-carboxyprop-2-enoate |
| Formula | C31 H26 Cl2 N4 O4 |
| Calculated formula | C31 H26 Cl2 N4 O4 |
| SMILES | Clc1ccc([n+]2c3c(nc4ccccc24)cc(Nc2ccc(Cl)cc2)c(NC(C)C)c3)cc1.OC(=O)/C=C/C(=O)[O-] |
| 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 | 7.47882 ± 0.00009 Å |
| b | 26.0041 ± 0.0003 Å |
| c | 14.78241 ± 0.00016 Å |
| α | 90° |
| β | 102.507 ± 0.0012° |
| γ | 90° |
| Cell volume | 2806.66 ± 0.06 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0536 |
| Residual factor for significantly intense reflections | 0.0485 |
| Weighted residual factors for significantly intense reflections | 0.1303 |
| Weighted residual factors for all reflections included in the refinement | 0.1355 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
2108441.cif 2108441.hkl |
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Users of the data should acknowledge the original authors of the
structural data.