Information card for entry 7242806

Structure parameters

• Formula: C22 H18 Cl4 N2 O5
• Calculated formula: C22 H18 Cl4 N2 O5
• 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: 8.8026 ± 0.0003 Å
• b: 8.8626 ± 0.0003 Å
• c: 29.7363 ± 0.001 Å
• α: 83.6323 ± 0.001°
• β: 85.5987 ± 0.0013°
• γ: 89.666 ± 0.0012°
• Cell volume: 2298.73 ± 0.13 ų
• 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: 0.0606
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No