Information card for entry 4504252

Structure parameters

• Chemical name: DMF solvate of N-(4-cyanophenyl)-N'-(4-nitrophenyl)urea
• Formula: C17 H17 N5 O4
• Calculated formula: C17 H17 N5 O4
• SMILES: O=N(=O)c1ccc(NC(=O)Nc2ccc(cc2)C#N)cc1.O=CN(C)C
• Title of publication: Crystal Structures ofN-Aryl-N'-4-Nitrophenyl Ureas: Molecular Conformation and Weak Interactions Direct the Strong Hydrogen Bond Synthon
• Authors of publication: Reddy, L. Sreenivas; Chandran, Sreekanth K.; George, Sumod; Babu, N. Jagadeesh; Nangia, Ashwini
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 12
• Pages of publication: 2675 - 2690
• a: 7.9488 ± 0.0007 Å
• b: 10.4797 ± 0.0009 Å
• c: 11.9563 ± 0.001 Å
• α: 114.671 ± 0.001°
• β: 95.441 ± 0.002°
• γ: 101.2 ± 0.001°
• Cell volume: 870.37 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1107
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1542
• Weighted residual factors for all reflections included in the refinement: 0.181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No