Information card for entry 7121954

Structure parameters

• Formula: C16 H12 Br F2 N O S
• Calculated formula: C16 H12 Br F2 N O S
• Title of publication: Fluorinated cyclopropanes: synthesis and chemistry of the aryl α,β,β-trifluorocyclopropane motif.
• Authors of publication: Thomson, Connor J.; Zhang, Qingzhi; Al-Maharik, Nawaf; Bühl, Michael; Cordes, David B.; Slawin, Alexandra M. Z.; O'Hagan, David
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 60
• Pages of publication: 8415 - 8418
• a: 4.81051 ± 0.00008 Å
• b: 9.39477 ± 0.00013 Å
• c: 34.2042 ± 0.0005 Å
• α: 90°
• β: 92.9598 ± 0.0014°
• γ: 90°
• Cell volume: 1543.75 ± 0.04 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0283
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.0702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No