Information card for entry 7206346

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: 8.8708 ± 0.0002 Å
• b: 12.1901 ± 0.0003 Å
• c: 14.6128 ± 0.0004 Å
• α: 94.97 ± 0.001°
• β: 100.217 ± 0.001°
• γ: 95.036 ± 0.001°
• Cell volume: 1540.67 ± 0.07 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0716
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No