Information card for entry 4111070

Structure parameters

• Common name: acetic acid:10,11-dihydrocarbamazepine
• Chemical name: acetic acid:10,11-dihydrocarbamazepine
• Formula: C17 H18 N2 O3
• Calculated formula: C17 H18 N2 O3
• SMILES: O=C(N)N1c2ccccc2CCc2ccccc12.O=C(O)C
• Title of publication: Prediction and Observation of Isostructurality Induced by Solvent Incorporation in Multicomponent Crystals
• Authors of publication: Aurora J. Cruz Cabeza; Graeme M. Day; W. D. Samuel Motherwell; William Jones
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 14466 - 14467
• a: 5.2995 ± 0.0001 Å
• b: 15.4255 ± 0.0004 Å
• c: 18.7201 ± 0.0006 Å
• α: 90°
• β: 95.174 ± 0.001°
• γ: 90°
• Cell volume: 1524.08 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0578
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No