Information card for entry 4500008

Structure parameters

• Formula: C16 H15 N3 O2
• Calculated formula: C16 H15 N3 O2
• SMILES: O=C(N1c2ccccc2C=Cc2c1cccc2)N.O=CN
• 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: 5.1077 ± 0.0011 Å
• b: 16.057 ± 0.003 Å
• c: 17.752 ± 0.004 Å
• α: 73.711 ± 0.003°
• β: 89.35 ± 0.003°
• γ: 88.636 ± 0.003°
• Cell volume: 1397.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0932
• Residual factor for significantly intense reflections: 0.0766
• Weighted residual factors for significantly intense reflections: 0.1633
• Weighted residual factors for all reflections included in the refinement: 0.1806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No