Information card for entry 2004546

Structure parameters

• Formula: C22 H20 N6 O3
• Calculated formula: C22 H20 N6 O3
• SMILES: O=C(Nc1ccccc1)NC(=O)Nc1ccccc1.N#CNC(=O)Nc1ccccc1
• Title of publication: A 1:1 Molecular Complex of 1,5-Diphenylbiuret and Phenyl Carbamidonitrile
• Authors of publication: Yang, Q.-C.; Huang, D.-M.; Chen, H.-Y.; Tang, Y.-Q.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 2
• Pages of publication: 470 - 472
• a: 7.638 ± 0.002 Å
• b: 10.603 ± 0.003 Å
• c: 14.364 ± 0.005 Å
• α: 107.63 ± 0.02°
• β: 94.57 ± 0.02°
• γ: 107.12 ± 0.02°
• Cell volume: 1041.2 ± 0.6 ų
• Cell temperature: 296 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 significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.0637
• Goodness-of-fit parameter for significantly intense reflections: 2.45
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No