Information card for entry 1505214

Structure parameters

• Chemical name: 1:0.5 cocrystal of Carbamazepine and pyrazine-N,N'-dioxide
• Formula: C17 H14 N3 O2
• Calculated formula: C17 H14 N3 O2
• Title of publication: Amide−N-Oxide Heterosynthon and Amide Dimer Homosynthon in Cocrystals of Carboxamide Drugs and PyridineN-Oxides
• Authors of publication: Babu, N. Jagadeesh; Reddy, L. Sreenivas; Nangia, Ashwini
• Journal of publication: Molecular Pharmaceutics
• Year of publication: 2007
• Journal volume: 4
• Journal issue: 3
• Pages of publication: 417
• a: 10.237 ± 0.004 Å
• b: 27.247 ± 0.012 Å
• c: 5.135 ± 0.002 Å
• α: 90°
• β: 102.708 ± 0.007°
• γ: 90°
• Cell volume: 1397.2 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1589
• Residual factor for significantly intense reflections: 0.138
• Weighted residual factors for significantly intense reflections: 0.2768
• Weighted residual factors for all reflections included in the refinement: 0.2868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.294
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No