Information card for entry 7203009

Structure parameters

• Formula: C15.4 H12 N2 O1.1
• Calculated formula: C15.4 H12 N2 O1.1
• Title of publication: Solvent inclusion in the structural voids of form II carbamazepine: single-crystal X-ray diffraction, NMR spectroscopy and Hirshfeld surface analysis
• Authors of publication: Fabbiani, Francesca P. A.; Byrne, Lindsay T.; McKinnon, Joshua J.; Spackman, Mark A.
• Journal of publication: CrystEngComm
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 9
• Pages of publication: 728
• a: 35.243 ± 0.005 Å
• b: 35.243 ± 0.005 Å
• c: 5.1853 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5577.6 ± 1.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for all reflections: 0.1554
• Weighted residual factors for significantly intense reflections: 0.1482
• Weighted residual factors for all reflections included in the refinement: 0.1554
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9762
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No