Information card for entry 4509217

Structure parameters

• Common name: carbamazepine host structure with malonic acid removed
• Chemical name: 5H-Dibenz(b,f)azepine-5-carboxamide malonic acid
• Formula: C15 H12 N2 O
• Calculated formula: C15 H12 N2 O
• SMILES: c12ccccc1C=Cc1ccccc1N2C(=O)N
• Title of publication: Analysis of 50 Crystal Structures Containing Carbamazepine Using theMaterialsModule ofMercury CSD
• Authors of publication: Childs, Scott L.; Wood, Peter A.; Rodríguez-Hornedo, Naír; Reddy, L. Sreenivas; Hardcastle, Kenneth I.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 4
• Pages of publication: 1869
• a: 10.3327 ± 0.0015 Å
• b: 26.611 ± 0.005 Å
• c: 5.0875 ± 0.0009 Å
• α: 90°
• β: 104.258 ± 0.009°
• γ: 90°
• Cell volume: 1355.8 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0805
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1885
• Weighted residual factors for all reflections included in the refinement: 0.2152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No