Information card for entry 7151846

Structure parameters

• Formula: C14 H8 Br2 F2 O2
• Calculated formula: C14 H8 Br2 F2 O2
• SMILES: c1c(Br)ccc(c1)OC(=C(F)\Oc1ccc(cc1)Br)\F
• Title of publication: Synthesis of internal fluorinated alkenes via facile aryloxylation of substituted phenols with aryl trifluorovinyl ethers
• Authors of publication: Moody, Justin D.; VanDerveer, Don; Smith Jr., Dennis W.; Iacono, Scott T.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 13
• Pages of publication: 4842
• a: 4.093 ± 0.0008 Å
• b: 5.6694 ± 0.0011 Å
• c: 28.901 ± 0.006 Å
• α: 90°
• β: 91.42 ± 0.03°
• γ: 90°
• Cell volume: 670.4 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0356
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0663
• Weighted residual factors for all reflections included in the refinement: 0.0688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No