Information card for entry 4029304

Structure parameters

• Formula: C17 H14 F5 N O2 S2
• Calculated formula: C17 H14 F5 N O2 S2
• SMILES: S(F)(F)(F)(F)(F)c1ccc(c2scc(n2)c2c(OC)ccc(OC)c2)cc1
• Title of publication: 2,4-Diaryl-1,3-Chalcogen Azoles Bearing Pentafluorosulfanyl SF5 Groups: A Synthetic and Structural Study.
• Authors of publication: Hua, Guoxiong; Du, Junyi; Slawin, Alexandra M. Z.; Woollins, J. Derek
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 9
• Pages of publication: 3876 - 3886
• a: 12.075 ± 0.01 Å
• b: 9.345 ± 0.007 Å
• c: 16.111 ± 0.013 Å
• α: 90°
• β: 106.76 ± 0.03°
• γ: 90°
• Cell volume: 1741 ± 2 ų
• Cell temperature: 125 K
• Ambient diffraction temperature: 125 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.3828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.213
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No