Information card for entry 4509211

Structure parameters

• Common name: carbamazepine:benzoic acid cocrystal (1:1)
• Chemical name: 5H-Dibenz(b,f)azepine-5-carboxamide benzoic acid
• Formula: C22 H18 N2 O3
• Calculated formula: C22 H18 N2 O3
• SMILES: c12ccccc1C=Cc1ccccc1N2C(=O)N.c1(ccccc1)C(=O)O
• 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: 28.5185 ± 0.0018 Å
• b: 5.1607 ± 0.0004 Å
• c: 24.7363 ± 0.0015 Å
• α: 90°
• β: 103.448 ± 0.004°
• γ: 90°
• Cell volume: 3540.8 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0679
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No