Information card for entry 2226976

Structure parameters

• Chemical name: Ethyl 2-(2,3,4,5,6-Pentabromophenyl)acetate
• Formula: C10 H7 Br5 O2
• Calculated formula: C10 H7 Br5 O2
• SMILES: Brc1c(c(Br)c(Br)c(Br)c1Br)CC(=O)OCC
• Title of publication: Ethyl 2-(2,3,4,5,6-Pentabromophenyl)acetate
• Authors of publication: Sauer, Anne M.; Mack, Art G.; Elnagar, Hassan Y.; Fronczek, Frank R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o1994
• a: 4.6136 ± 0.001 Å
• b: 22.548 ± 0.005 Å
• c: 13.195 ± 0.002 Å
• α: 90°
• β: 90.993 ± 0.011°
• γ: 90°
• Cell volume: 1372.4 ± 0.5 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.029
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.166
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes