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Information card for entry 7241524
Preview
| Coordinates | 7241524.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Clofaziminium 1+ diclofenac 1- diclofenac acetonitrile solvated cocrystal of salt |
|---|---|
| Chemical name | 2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid N-[(2E)-10-(4-chlorophenyl)-3-[(4-chlorophenyl)amino]- 2,10-dihydrophenazin-2-ylidene]propan-2-aminium bis(acetonitrile) 2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetate |
| Formula | C59 H50 Cl6 N8 O4 |
| Calculated formula | C59 H50 Cl6 N8 O4 |
| Title of publication | Taking advantage of solvate formation to modulate drug–drug ratio in clofaziminium diclofenac salts |
| Authors of publication | Bodart, Laurie; Prinzo, Maria; Derlet, Amélie; Tumanov, Nikolay; Wouters, Johan |
| Journal of publication | CrystEngComm |
| Year of publication | 2021 |
| Journal volume | 23 |
| Journal issue | 1 |
| Pages of publication | 185 - 201 |
| a | 15.0694 ± 0.0011 Å |
| b | 15.2735 ± 0.001 Å |
| c | 15.5991 ± 0.0013 Å |
| α | 74.882 ± 0.007° |
| β | 61.685 ± 0.008° |
| γ | 64.227 ± 0.007° |
| Cell volume | 2839.6 ± 0.4 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.0629 |
| Residual factor for significantly intense reflections | 0.0496 |
| Weighted residual factors for significantly intense reflections | 0.1422 |
| Weighted residual factors for all reflections included in the refinement | 0.1589 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7241524.cif |
| 261597 | 2021-02-05 | cif/ Updating files of 7241513, 7241514, 7241515, 7241516, 7241517, 7241518, 7241519, 7241520, 7241521, 7241522, 7241523, 7241524 Original log message: Adding full bibliography for 7241513--7241524.cif. |
7241524.cif |
| 259304 | 2020-11-29 | cif/ Adding structures of 7241513, 7241514, 7241515, 7241516, 7241517, 7241518, 7241519, 7241520, 7241521, 7241522, 7241523, 7241524 via cif-deposit CGI script. |
7241524.cif |
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Users of the data should acknowledge the original authors of the
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