Information card for entry 4510733

Structure parameters

• Formula: C15 H12 N2 O
• Calculated formula: C15 H12 N2 O
• SMILES: O=C(N1c2c(cccc2)C=Cc2ccccc12)N
• Title of publication: Electron Properties of Carbamazepine Drug in Form III
• Authors of publication: El Hassan, Nouha; Ikni, Aziza; Gillet, Jean-Michel; Spasojevic-de Biré, Anne; Ghermani, Nour Eddine
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 7
• Pages of publication: 2887
• a: 7.4874 ± 0.0002 Å
• b: 11.0406 ± 0.0003 Å
• c: 13.7754 ± 0.0004 Å
• α: 90°
• β: 92.939 ± 0.001°
• γ: 90°
• Cell volume: 1137.25 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0114
• Residual factor for significantly intense reflections: 0.0114
• Weighted residual factors for significantly intense reflections: 0.0108
• Weighted residual factors for all reflections included in the refinement: 0.0108
• Goodness-of-fit parameter for all reflections included in the refinement: 0.589
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No