Information card for entry 4029308

Structure parameters

• Formula: C16 H12 F5 N S Se
• Calculated formula: C16 H12 F5 N S Se
• SMILES: [se]1c(nc(c1)c1ccc(cc1)C)c1ccc(S(F)(F)(F)(F)F)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: 7.789 ± 0.009 Å
• b: 33.34 ± 0.04 Å
• c: 6.278 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1630 ± 3 ų
• Cell temperature: 125 K
• Ambient diffraction temperature: 125 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for all reflections included in the refinement: 0.1899
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No