Information card for entry 2204356

Structure parameters

• Chemical name: 1-(2-Bromo-1,1-dimethoxyethyl)-4-nitrobenzene
• Formula: C10 H12 Br N O4
• Calculated formula: C10 H12 Br N O4
• SMILES: BrCC(OC)(OC)c1ccc(N(=O)=O)cc1
• Title of publication: 1-(2-Bromo-1,1-dimethoxyethyl)-4-nitrobenzene
• Authors of publication: Shen, Yu-Dong; Wu, Hai-Qiang; Bu, Xian-Zhang; Gu, Lian-Quan; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 10
• Pages of publication: o1778 - o1780
• a: 7.091 ± 0.001 Å
• b: 9.906 ± 0.001 Å
• c: 10.262 ± 0.001 Å
• α: 117.552 ± 0.002°
• β: 102.567 ± 0.002°
• γ: 97.488 ± 0.002°
• Cell volume: 601.15 ± 0.12 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes