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Information card for entry 7241519
Preview
| Coordinates | 7241519.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | N-[(2E)-10-(4-chlorophenyl)-3-[(4-chlorophenyl)amino]-2,10- dihydrophenazin-2-ylidene] propan-2-aminium acetonitrile 2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetate dihydrate |
|---|---|
| Formula | C43 H40 Cl4 N6 O4 |
| Calculated formula | C43 H40 Cl4 N6 O4 |
| SMILES | Clc1ccc(Nc2c(NC(C)C)cc3[n+](c4c(nc3c2)cccc4)c2ccc(Cl)cc2)cc1.Clc1c(Nc2c(cccc2)CC(=O)[O-])c(Cl)ccc1.O.O.N#CC |
| 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 | 11.6515 ± 0.0003 Å |
| b | 11.7149 ± 0.0003 Å |
| c | 16.0793 ± 0.0004 Å |
| α | 103.558 ± 0.002° |
| β | 90.461 ± 0.002° |
| γ | 105.25 ± 0.002° |
| Cell volume | 2052.78 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.032 |
| Residual factor for significantly intense reflections | 0.0312 |
| Weighted residual factors for significantly intense reflections | 0.0795 |
| Weighted residual factors for all reflections included in the refinement | 0.0802 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 261597 (current) | 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. |
7241519.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. |
7241519.cif |
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Users of the data should acknowledge the original authors of the
structural data.