Information card for entry 7202428

Structure parameters

• Common name: mBrPU
• Chemical name: 1,3-bis(m-bromophenyl) urea
• Formula: C13 H10 Br2 N2 O
• Calculated formula: C13 H10 Br2 N2 O
• SMILES: c1(cc(ccc1)Br)NC(=O)Nc1cc(ccc1)Br
• Title of publication: Halogen/methyl exchange in a series of isostructural 1,3-bis(m-dihalophenyl)ureas
• Authors of publication: Capacci-Daniel, Christina; Dehghan, Shoaleh; Wurster, Victoria M.; Basile, Joseph A.; Hiremath, Rupa; Sarjeant, Amy A.; Swift, Jennifer A.
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 12
• Pages of publication: 1875
• a: 9.546 ± 0.0011 Å
• b: 14.7549 ± 0.0015 Å
• c: 4.5585 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 642.07 ± 0.14 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.0686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No