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Information card for entry 7243468
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| Coordinates | 7243468.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Clotrimazole 2,4-dicarboxybenzoate |
|---|---|
| Chemical name | 1-((2-chlorophenyl)(diphenyl)methyl)-1H-imidazol-3-ium 2,4-dicarboxybenzoate |
| Formula | C31 H23 Cl N2 O6 |
| Calculated formula | C31 H23 Cl N2 O6 |
| SMILES | Clc1c(cccc1)C(n1c[nH+]cc1)(c1ccccc1)c1ccccc1.O=C(O)c1ccc(c(c1)C(=O)O)C(=O)[O-] |
| Title of publication | Multicomponent crystals of clotrimazole: a combined theoretical and experimental study |
| Authors of publication | Li, Chang; Wu, Di; Li, Jiulong; Ji, Xu; Qi, Luguang; Sun, Qin; Wang, Aiyu; Xie, Chuang; Gong, Junbo; Chen, Wei |
| Journal of publication | CrystEngComm |
| Year of publication | 2021 |
| Journal volume | 23 |
| Journal issue | 39 |
| Pages of publication | 6977 - 6993 |
| a | 9.0827 ± 0.0004 Å |
| b | 9.5303 ± 0.0005 Å |
| c | 15.2656 ± 0.0005 Å |
| α | 81.275 ± 0.004° |
| β | 78.069 ± 0.003° |
| γ | 85.015 ± 0.004° |
| Cell volume | 1275.79 ± 0.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.041 |
| Residual factor for significantly intense reflections | 0.0365 |
| Weighted residual factors for significantly intense reflections | 0.0917 |
| Weighted residual factors for all reflections included in the refinement | 0.0951 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 270436 (current) | 2021-11-06 | cif/ Updating files of 7243468, 7243469, 7243470, 7243471, 7243472, 7243473, 7243474, 7243475, 7243476 Original log message: Adding full bibliography for 7243468--7243476.cif. |
7243468.cif |
| 268371 | 2021-09-03 | cif/ Adding structures of 7243468, 7243469, 7243470, 7243471, 7243472, 7243473, 7243474, 7243475, 7243476 via cif-deposit CGI script. |
7243468.cif |
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Users of the data should acknowledge the original authors of the
structural data.