Information card for entry 7242805

Structure parameters

• 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 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: 0.0382
• 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