Information card for entry 7102639

Structure parameters

• Chemical name: N-4-bromophenyl-N'-4'-nitrophenylurea
• Formula: C13 H10 Br N3 O3
• Calculated formula: C13 H10 Br N3 O3
• SMILES: Brc1ccc(cc1)NC(=O)Nc1ccc(cc1)N(=O)=O
• Title of publication: Crystal engineering of urea alpha-network via I...O2N synthon and design of SHG active crystal N-4-iodophenyl-N'-4'-nitrophenylurea.
• Authors of publication: George, Sumod; Nangia, Ashwini; Lam, Chi-Keung; Mak, Thomas C W; Nicoud, Jean-François
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2004
• Journal issue: 10
• Pages of publication: 1202 - 1203
• a: 7.9974 ± 0.0008 Å
• b: 13.4826 ± 0.0013 Å
• c: 12.0227 ± 0.0012 Å
• α: 90°
• β: 94.671 ± 0.002°
• γ: 90°
• Cell volume: 1292.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0809
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1381
• Weighted residual factors for all reflections included in the refinement: 0.1489
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No