Information card for entry 7151752

Structure parameters

• Formula: C18 H8 Br F3 S2
• Calculated formula: C18 H8 Br F3 S2
• SMILES: s1c2c(F)c(F)c(c(F)c2c2ccccc12)Sc1ccccc1Br
• Title of publication: Synthesis of fluorinated fused benzofurans and benzothiophenes: Smiles-type rearrangement and cyclisation of perfluoro(het)aryl ethers and sulfides.
• Authors of publication: Ponce González, Julia; Edgar, Mark; Elsegood, Mark R. J.; Weaver, George W.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 7
• Pages of publication: 2294 - 2305
• a: 9.8845 ± 0.0005 Å
• b: 15.668 ± 0.0008 Å
• c: 10.3729 ± 0.0005 Å
• α: 90°
• β: 92.2845 ± 0.0008°
• γ: 90°
• Cell volume: 1605.18 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.054
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.0976
• 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: No