Information card for entry 2107460

Structure parameters

• Formula: C15 H12 N2 O
• Calculated formula: C15 H12 N2 O
• SMILES: O=C(N)N1c2ccccc2C=Cc2ccccc12
• 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: 7.498 ± 0.0015 Å
• b: 11.058 ± 0.002 Å
• c: 13.789 ± 0.003 Å
• α: 90°
• β: 92.838 ± 0.016°
• γ: 90°
• Cell volume: 1141.9 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.164
• Weighted residual factors for all reflections included in the refinement: 0.164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.42 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes