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Information card for entry 7242808
Preview
Coordinates | 7242808.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C42 H38 Cl8 N4 O6 |
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Calculated formula | C42 H38 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 | 12.6233 ± 0.0009 Å |
b | 13.3497 ± 0.0009 Å |
c | 16.0081 ± 0.0011 Å |
α | 103.462 ± 0.003° |
β | 100.435 ± 0.003° |
γ | 113.091 ± 0.002° |
Cell volume | 2298.7 ± 0.3 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 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 | 0.0784 |
Residual factor for significantly intense reflections | 0.0427 |
Weighted residual factors for significantly intense reflections | 0.0993 |
Weighted residual factors for all reflections included in the refinement | 0.111 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7242808.html
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Users of the data should acknowledge the original authors of the
structural data.