Information card for entry 7206343

Structure parameters

• Formula: C17 H18 N2 O2 S
• Calculated formula: C17 H18 N2 O2 S
• Title of publication: Structure prediction, disorder and dynamics in a DMSO solvate of carbamazepine.
• Authors of publication: Cruz-Cabeza, Aurora J; Day, Graeme M.; Jones, William
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 28
• Pages of publication: 12808 - 12816
• a: 7.4105 ± 0.0003 Å
• b: 8.9753 ± 0.0003 Å
• c: 12.2407 ± 0.0004 Å
• α: 94.259 ± 0.002°
• β: 94.526 ± 0.003°
• γ: 100.2 ± 0.002°
• Cell volume: 795.54 ± 0.05 ų
• Cell temperature: 280 ± 2 K
• Ambient diffraction temperature: 280 ± 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: 0.0771
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.1337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No