Information card for entry 4512304

Structure parameters

• Formula: C13 H10 Br I2 N
• Calculated formula: C13 H10 Br I2 N
• SMILES: II.[Br-].[nH+]1c2ccccc2cc2ccccc12
• Title of publication: Ionic Cocrystals of Pharmaceutical Compounds: Sodium Complexes of Carbamazepine
• Authors of publication: Buist, Amanda R.; Kennedy, Alan R.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 12
• Pages of publication: 6508
• a: 18.0581 ± 0.0012 Å
• b: 10.3454 ± 0.0003 Å
• c: 14.9699 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2796.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0279
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0499
• Weighted residual factors for all reflections included in the refinement: 0.051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No