Information card for entry 4504253

Structure parameters

• Common name: N-(4-carboxamidophenyl)-N'-(nitrophenyl)urea.DMF
• Chemical name: N-(4-carboxamidophenyl)-N'-(nitrophenyl)urea.DMF
• Formula: C17 H19 N5 O5
• Calculated formula: C17 H19 N5 O5
• SMILES: O=C(Nc1ccc(N(=O)=O)cc1)Nc1ccc(C(=O)N)cc1.N(C=O)(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: 7.4728 ± 0.001 Å
• b: 10.2624 ± 0.0014 Å
• c: 12.541 ± 0.0017 Å
• α: 105.841 ± 0.002°
• β: 104.695 ± 0.003°
• γ: 95.11 ± 0.003°
• Cell volume: 881.9 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0974
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1543
• Weighted residual factors for all reflections included in the refinement: 0.174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No