Information card for entry 4036895

Structure parameters

• Formula: C10 H5 Br F6 O3 S
• Calculated formula: C10 H5 Br F6 O3 S
• SMILES: Brc1c(cccc1)/C=C(\OS(=O)(=O)C(F)(F)F)C(F)(F)F
• Title of publication: Synthesis of (Z)-α-Trifluoromethyl Alkenyl Triflate: A Scaffold for Diverse Trifluoromethylated Species.
• Authors of publication: Zhao, Yilong; Zhou, Yuhan; Liu, Juan; Yang, Dongmei; Tao, Liang; Liu, Yang; Dong, Xiaoliang; Liu, Jianhui; Qu, Jingping
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 11
• Pages of publication: 4797 - 4806
• a: 7.8097 ± 0.0005 Å
• b: 8.4203 ± 0.0005 Å
• c: 10.7272 ± 0.0006 Å
• α: 98.112 ± 0.004°
• β: 95.627 ± 0.004°
• γ: 98.351 ± 0.004°
• Cell volume: 685.88 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0523
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1277
• Weighted residual factors for all reflections included in the refinement: 0.134
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No