Information card for entry 7705217

Structure parameters

• Formula: C26 H20 B10 F8 S2
• Calculated formula: C26 H20 B10 F8 S2
• SMILES: S(c1c(F)c(F)c(c(F)c1F)[C]1234[C]567(c8c(F)c(F)c(Sc9ccccc9)c(F)c8F)[BH]892[BH]2%101[BH]1%11%12[BH]%1332[BH]231[BH]45%13[BH]173[BH]369[BH]8%10%11[BH]%12213)c1ccccc1
• Title of publication: Bis(pentafluorophenyl)-o-carborane and its arylthio derivatives: synthesis, electrochemistry and optical properties.
• Authors of publication: Shida, Naoki; Owaki, Satoshi; Eguchi, Hiroshi; Nishikawa, Takanobu; Tomita, Ikuyoshi; Inagi, Shinsuke
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 37
• Pages of publication: 12985 - 12989
• a: 28.3905 ± 0.0012 Å
• b: 7.0545 ± 0.0004 Å
• c: 28.8336 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5774.8 ± 0.5 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1312
• Residual factor for significantly intense reflections: 0.1171
• Weighted residual factors for significantly intense reflections: 0.3492
• Weighted residual factors for all reflections included in the refinement: 0.3603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.459
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No