Information card for entry 7713295

Structure parameters

• Chemical name: Triscarborane_26dimethylphenylsiocyanide adduct
• Formula: C15 H42 B31 N
• Calculated formula: C15 H42 B31 N
• SMILES: [B]([C]1234[BH]567[BH]89%10[BH]%11%12%13[BH]%1458[BH]58%13[BH]%13%15%11[BH]%119%12[BH]37%10[CH]4%15%11[BH]15%13[BH]26%148)([C]1234[BH]567[BH]89%10[BH]%11%125[BH]5%138[BH]8%149[BH]9%155[BH]51([BH]289[BH]36%10%14)[BH]%11%13%15[CH]47%125)([C]1234[BH]567[BH]89%10[BH]%1115[BH]158[BH]8%129[BH]96%10[BH]627[BH]273[BH]18([BH]%12962)[CH]4%1157)C#[N]c1c(cccc1C)C
• Title of publication: Examining the reactivity of tris(<i>ortho</i>-carboranyl)borane with Lewis bases and application in frustrated Lewis pair Si-H bond cleavage.
• Authors of publication: Vashisth, Kanika; Dutta, Sanjay; Akram, Manjur O.; Martin, Caleb D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• a: 11.0762 ± 0.0005 Å
• b: 12.7163 ± 0.0005 Å
• c: 12.9783 ± 0.0005 Å
• α: 87.269 ± 0.002°
• β: 66.922 ± 0.002°
• γ: 78.596 ± 0.002°
• Cell volume: 1647.58 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No