Information card for entry 2227277

Structure parameters

• Common name: Chlorbromuron
• Chemical name: 1-(4-Bromo-3-chlorophenyl)-3-methoxy-3-methylurea
• Formula: C9 H10 Br Cl N2 O2
• Calculated formula: C9 H10 Br Cl N2 O2
• SMILES: Brc1c(Cl)cc(NC(=O)N(OC)C)cc1
• Title of publication: 1-(4-Bromo-3-chlorophenyl)-3-methoxy-3-methylurea (chlorbromuron)
• Authors of publication: Black, Harrison M.; Baughman, Russell G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2221
• a: 11.3872 ± 0.0007 Å
• b: 9.5037 ± 0.0005 Å
• c: 21.512 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2328 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1113
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1471
• Weighted residual factors for all reflections included in the refinement: 0.1727
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes