Information card for entry 4500011

Structure parameters

• Formula: C38 H30 N4 O4
• Calculated formula: C38 H30 N4 O4
• SMILES: C(=O)(N)N1c2c(C=Cc3ccccc13)cccc2.O=Cc1ccc(C=O)cc1.C(=O)(N)N1c2ccccc2C=Cc2ccccc12
• Title of publication: Crystal Engineering of the Composition of Pharmaceutical Phases: Multiple-Component Crystalline Solids Involving Carbamazepine
• Authors of publication: Scott G. Fleischman; Srinivasan S. Kuduva; Jennifer A. McMahon; Brian Moulton; Rosa D. Bailey Walsh; Naír Rodríguez-Hornedo; Michael J. Zaworotko
• Journal of publication: Crystal Growth & Design
• Year of publication: 2003
• Journal volume: 3
• Journal issue: 6
• Pages of publication: 909 - 919
• a: 29.191 ± 0.016 Å
• b: 4.962 ± 0.003 Å
• c: 20.316 ± 0.011 Å
• α: 90°
• β: 92.105 ± 0.008°
• γ: 90°
• Cell volume: 2941 ± 3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No