Information card for entry 4504261

Structure parameters

• Chemical name: N-(4'-iodobiphenyl)-4'-(nitrophenyl)-urea
• Formula: C19 H14 I N3 O3
• Calculated formula: C19 H14 I N3 O3
• SMILES: Ic1ccc(c2ccc(NC(=O)Nc3ccc(N(=O)=O)cc3)cc2)cc1
• 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: 14.3837 ± 0.0015 Å
• b: 9.3167 ± 0.001 Å
• c: 13.3889 ± 0.0014 Å
• α: 90°
• β: 104.847 ± 0.002°
• γ: 90°
• Cell volume: 1734.3 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1094
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No