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Information card for entry 7242805
Preview
| Coordinates | 7242805.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C40 H34 Cl8 N4 O6 |
|---|---|
| Calculated formula | C40 H34 Cl8 N4 O6 |
| Title of publication | A combined experimental and theoretical study of miconazole salts and cocrystals: crystal structures, DFT computations, formation thermodynamics and solubility improvement |
| Authors of publication | Drozd, Ksenia V.; Manin, Alex N.; Voronin, Alexander P.; Boycov, Denis; Andrei, Churakov; Perlovich, German L. |
| Journal of publication | Physical Chemistry Chemical Physics |
| Year of publication | 2021 |
| a | 8.083 ± 0.0003 Å |
| b | 9.0956 ± 0.0003 Å |
| c | 15.0054 ± 0.0006 Å |
| α | 82.8035 ± 0.0014° |
| β | 80.0928 ± 0.0013° |
| γ | 71.2636 ± 0.0012° |
| Cell volume | 1026.25 ± 0.07 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0382 |
| Residual factor for significantly intense reflections | 0.0335 |
| Weighted residual factors for significantly intense reflections | 0.0869 |
| Weighted residual factors for all reflections included in the refinement | 0.0899 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
7242805.cif |
| 265084 | 2021-05-11 | cif/ Adding structures of 7242805, 7242806, 7242807, 7242808, 7242809 via cif-deposit CGI script. |
7242805.cif |
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Users of the data should acknowledge the original authors of the
structural data.