Information card for entry 4500010

Structure parameters

• Formula: C21 H18 N4 O2
• Calculated formula: C21 H18 N4 O2
• SMILES: O=C(N)N1c2ccccc2C=Cc2ccccc12.O=C(N)c1cccnc1
• 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: 5.0961 ± 0.0008 Å
• b: 17.595 ± 0.003 Å
• c: 19.647 ± 0.003 Å
• α: 90°
• β: 90.917 ± 0.003°
• γ: 90°
• Cell volume: 1761.4 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• 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: 0.0803
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No