Information card for entry 4029302

Structure parameters

• Formula: C15 H9 Cl F5 N S Se
• Calculated formula: C15 H9 Cl F5 N S Se
• SMILES: c1(c2ccc(cc2)S(F)(F)(F)(F)F)[se]cc(n1)c1ccc(cc1)Cl
• 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: 12.536 ± 0.003 Å
• b: 6.7909 ± 0.0012 Å
• c: 18.646 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1587.3 ± 0.6 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 7
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No