Information card for entry 2205821

Structure parameters

• Common name: Carbamazepine‒2,2,2-trifluoroethanol (1/1)
• Chemical name: 5H-dibenzo[b,f]azepine-5-carboxamide‒2,2,2-trifluoroethanol (1/1)
• Formula: C17 H15 F3 N2 O2
• Calculated formula: C17 H15 F3 N2 O2
• SMILES: C(=O)(N1c2ccccc2C=Cc2ccccc12)N.C(CO)(F)(F)F
• Title of publication: Carbamazepine‒2,2,2-trifluoroethanol (1/1)
• Authors of publication: Lohani, Sachin; Zhang, Yuegang; Chyall, Leonard J.; Mougin-Andres, Patricia; Muller, Francis X.; Grant, David J. W.
• Journal of publication: Acta Crystallographica, Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: o1312 - o1310
• a: 10.236 ± 0.002 Å
• b: 12.937 ± 0.002 Å
• c: 13.614 ± 0.002 Å
• α: 62.419 ± 0.002°
• β: 88.218 ± 0.002°
• γ: 84.286 ± 0.002°
• Cell volume: 1589.8 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0682
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1217
• Weighted residual factors for all reflections included in the refinement: 0.1403
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No