Information card for entry 4025308

Structure parameters

• Chemical name: 1,1'-Bis-5-thio-1-selenocanium Bis(B-hydroxy-tris[pentafluorophenyl)boron
• Formula: C84 H30 B4 F60 O4 S2 Se2
• Calculated formula: C84 H30 B4 F60 O4 S2 Se2
• SMILES: [B]([OH2])(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(F)c(c(c(c1F)F)F)F.[B](c1c(c(F)c(c(c1F)F)F)F)(O)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.C1SCCC[Se+](CC1)[Se+]1CCCSCCC1.[B]([OH2])(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.[B](c1c(c(F)c(c(c1F)F)F)F)(O)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
• Title of publication: Electrochemical and Chemical Oxidation of Dithia-, Diselena-, Ditellura-, Selenathia-, and Tellurathiamesocycles and Stability of the Oxidized Species
• Authors of publication: Dennis H. Evans; Nadine E. Gruhn; Jin Jin; Bo Li; Edward Lorance; Noriko Okumura; Norma A. Macías-Ruvalcaba; Uzma I. Zakai; Shao-Zhong Zhang; Eric Block; Richard S. Glass
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 1997 - 2009
• a: 12.5471 ± 0.0007 Å
• b: 12.9889 ± 0.0007 Å
• c: 14.0208 ± 0.0007 Å
• α: 104.893 ± 0.001°
• β: 93.183 ± 0.001°
• γ: 93.943 ± 0.001°
• Cell volume: 2196.7 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No