Information card for entry 2216052

Structure parameters

• Common name: Carbamazepine trifluoroacetic acid solvate
• Chemical name: 5<i>H</i>-dibenzo[b,f]azepine-5-carboxamide trifluoroacetic acid solvate
• Formula: C17 H13 F3 N2 O3
• Calculated formula: C17 H13 F3 N2 O3
• SMILES: OC(=O)C(F)(F)F.NC(=O)N1c2ccccc2C=Cc2c1cccc2
• Title of publication: Carbamazepine trifluoroacetic acid solvate
• Authors of publication: Fernandes, Philippe; Bardin, Julie; Johnston, Andrea; Florence, Alastair J.; Leech, Charlotte K.; David, William I. F.; Shankland, Kenneth
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4269 - o4269
• a: 15.0142 ± 0.0004 Å
• b: 5.2871 ± 0.0001 Å
• c: 20.2489 ± 0.0006 Å
• α: 90°
• β: 101.735 ± 0.003°
• γ: 90°
• Cell volume: 1573.79 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0589
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes