Information card for entry 4504249

Structure parameters

• Common name: N-(3-bromophenyl)-N'-(4-nitrophenyl)urea
• Chemical name: N-(3-bromophenyl)-N'-(4-nitrophenyl)urea
• Formula: C13 H10 Br N3 O3
• Calculated formula: C13 H10 Br N3 O3
• SMILES: Brc1cc(NC(=O)Nc2ccc(cc2)N(=O)=O)ccc1
• 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: 8.4078 ± 0.0009 Å
• b: 12.7289 ± 0.0013 Å
• c: 12.3376 ± 0.0013 Å
• α: 90°
• β: 97.552 ± 0.002°
• γ: 90°
• Cell volume: 1308.9 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1042
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No