Information card for entry 7202427

Structure parameters

• Common name: mBrMePU
• Chemical name: 1-(m-bromophenyl)-3-(m-tolyl) urea
• Formula: C28 H23 Br2 N4 O2
• Calculated formula: C28 H23 Br2 N4 O2
• 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: 14.612 ± 0.006 Å
• b: 9.577 ± 0.0016 Å
• c: 4.5572 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 637.7 ± 0.3 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: 0.06
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.22
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No