Information card for entry 2240950

Structure parameters

• Common name: Metobromuron
• Chemical name: 3-(4-Bromophenyl)-1-methoxy-1-methylurea
• Formula: C9 H11 Br N2 O2
• Calculated formula: C9 H11 Br N2 O2
• SMILES: Brc1ccc(NC(=O)N(OC)C)cc1
• Title of publication: Crystal structure of metobromuron
• Authors of publication: Kang, Gihaeng; Kim, Jineun; Kwon, Eunjin; Kim, Tae Ho
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 8
• Pages of publication: o589
• a: 9.8184 ± 0.0002 Å
• b: 11.3286 ± 0.0003 Å
• c: 18.9569 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2108.55 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0466
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0603
• Weighted residual factors for all reflections included in the refinement: 0.0663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes