Information card for entry 4500002

Structure parameters

• Formula: C16 H14 N2 O3
• Calculated formula: C16 H14 N2 O3
• SMILES: OC=O.NC(=O)N1c2c(C=Cc3ccccc13)cccc2
• 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: 5.2031 ± 0.0009 Å
• b: 14.741 ± 0.002 Å
• c: 17.882 ± 0.003 Å
• α: 90°
• β: 98.132 ± 0.003°
• γ: 90°
• Cell volume: 1357.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0986
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 0.895
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No