Information card for entry 2107456

Structure parameters

• Formula: C15 H16 N2 O3
• Calculated formula: C15 H16 N2 O3
• Title of publication: Electron density, disorder and polymorphism: high-resolution diffraction studies of the highly polymorphic neuralgic drug carbamazepine
• Authors of publication: Sovago, Ioana; Gutmann, Matthias J.; Senn, Hans Martin; Thomas, Lynne H.; Wilson, Chick C.; Farrugia, Louis J.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 1
• Pages of publication: 39 - 50
• a: 10.116 ± 0.003 Å
• b: 28.856 ± 0.008 Å
• c: 4.8378 ± 0.0016 Å
• α: 90°
• β: 103.908 ± 0.018°
• γ: 90°
• Cell volume: 1370.8 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0651
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1724
• Weighted residual factors for all reflections included in the refinement: 0.1724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.42 Å
• Diffraction radiation type: neutrons
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes