Information card for entry 1568791

Structure parameters

• Formula: C9 H9 N O3
• Calculated formula: C9 H9 N O3
• Title of publication: Virtual Screening, Structural Analysis, and Formation Thermodynamics of Carbamazepine Cocrystals.
• Authors of publication: Surov, Artem O.; Ramazanova, Anna G.; Voronin, Alexander P.; Drozd, Ksenia V.; Churakov, Andrei V.; Perlovich, German L.
• Journal of publication: Pharmaceutics
• Year of publication: 2023
• Journal volume: 15
• Journal issue: 3
• Pages of publication: 836
• a: 14.3522 ± 0.0012 Å
• b: 18.7197 ± 0.0016 Å
• c: 7.4273 ± 0.0006 Å
• α: 90°
• β: 92.155 ± 0.003°
• γ: 90°
• Cell volume: 1994.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No