Information card for entry 7242807

Structure parameters

• Formula: C40 H32 Cl8 N4 O6
• Calculated formula: C40 H32 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: 8.1544 ± 0.0002 Å
• b: 8.9059 ± 0.0002 Å
• c: 14.8899 ± 0.0004 Å
• α: 81.5113 ± 0.0008°
• β: 81.5921 ± 0.0008°
• γ: 70.0821 ± 0.0007°
• Cell volume: 1000.15 ± 0.04 ų
• 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: 0.0282
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0629
• Weighted residual factors for all reflections included in the refinement: 0.0639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No