Information card for entry 4029303

Structure parameters

• Formula: C15 H9 F5 N2 O2 S Se
• Calculated formula: C15 H9 F5 N2 O2 S Se
• SMILES: [se]1c(nc(c1)c1ccc(N(=O)=O)cc1)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: 6.761 ± 0.005 Å
• b: 12.748 ± 0.008 Å
• c: 18.642 ± 0.012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1606.7 ± 1.9 ų
• Cell temperature: 125 K
• Ambient diffraction temperature: 125 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for all reflections included in the refinement: 0.1681
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No