Information card for entry 4512302

Structure parameters

• Formula: C15 H16 Br N3 O
• Calculated formula: C15 H16 Br N3 O
• SMILES: [Br-].O=C(N1c2c(C=Cc3c1cccc3)cccc2)N.[NH4+]
• 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: 11.0877 ± 0.0007 Å
• b: 5.4381 ± 0.0004 Å
• c: 24.663 ± 0.0019 Å
• α: 90°
• β: 101.058 ± 0.007°
• γ: 90°
• Cell volume: 1459.47 ± 0.18 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.0842
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No