Information card for entry 7242809

Structure parameters

• Formula: C36 H30 Cl8 N4 O3
• Calculated formula: C36 H30 Cl8 N4 O3
• 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: 7.9812 ± 0.0004 Å
• b: 32.6965 ± 0.0016 Å
• c: 14.5964 ± 0.0007 Å
• α: 90°
• β: 91.2751 ± 0.0016°
• γ: 90°
• Cell volume: 3808.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.316
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No