Information card for entry 2218436

Structure parameters

• Chemical name: 3-(2-Bromo-4,5-dimethoxyphenyl)propiononitrile
• Formula: C11 H12 Br N O2
• Calculated formula: C11 H12 Br N O2
• SMILES: Brc1c(CCC#N)cc(OC)c(OC)c1
• Title of publication: 3-(2-Bromo-4,5-dimethoxyphenyl)propiononitrile
• Authors of publication: Liu, Yan-Ping; Wang, De-Cai; Chen, Hui; Kang, Si-Shun; Huang, Xin-Ming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o1064
• a: 17.552 ± 0.003 Å
• b: 17.552 ± 0.003 Å
• c: 7.487 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2306.5 ± 0.7 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 106
• Hermann-Mauguin space group symbol: P 42 b c
• Hall space group symbol: P 4c -2ab
• Residual factor for all reflections: 0.1176
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes