Information card for entry 4509214

Structure parameters

• Common name: carbamazepine:4-hydroxybenzoic acid cocrystal, form C (1:1)
• Chemical name: 5H-Dibenz(b,f)azepine-5-carboxamide 4-hydroxybenzoic acid
• Formula: C22 H18 N2 O4
• Calculated formula: C22 H18 N2 O4
• SMILES: O=C(N)N1c2ccccc2C=Cc2ccccc12.OC(=O)c1ccc(O)cc1
• 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: 13.3059 ± 0.0009 Å
• b: 6.6658 ± 0.0004 Å
• c: 20.7091 ± 0.0014 Å
• α: 90°
• β: 91.014 ± 0.001°
• γ: 90°
• Cell volume: 1836.5 ± 0.2 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 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: 0.0444
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No