Information card for entry 2019237

Structure parameters

• Common name: Carbamazepine mesylate
• Chemical name: [(5<i>H</i>-Dibenzo[<i>b</i>,<i>f</i>]azepin-5-yl)(hydroxy)methylidene]azanium methanesulfonate
• Formula: C16 H16 N2 O4 S
• Calculated formula: C16 H16 N2 O4 S
• SMILES: OC(=[N+]1c2ccccc2C=Cc2ccccc12)N.S(=O)(=O)([O-])C
• Title of publication: Methanesulfonic acid salt forms of carbamazepine and 10,11-dihydrocarbamazepine
• Authors of publication: Eberlin, Alex R.; Eddleston, Mark D.; Frampton, Christopher S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: 1260 - 1266
• a: 5.5673 ± 0.0007 Å
• b: 15.7196 ± 0.0019 Å
• c: 18.125 ± 0.002 Å
• α: 90°
• β: 97.641 ± 0.004°
• γ: 90°
• Cell volume: 1572.1 ± 0.3 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 5
• 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: 0.0493
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No