Information card for entry 7029344

Structure parameters

• Formula: C10 H21 B9 S
• Calculated formula: C10 H21 B9 S
• SMILES: [S]([B]123[BH]456[BH]789[BH]%10%11%12[BH]%1347[CH]%11([CH]26%13)[BH]24%12[BH]69%10[BH]158[BH]326[H]4)(C)Cc1ccccc1
• Title of publication: A new approach to the synthesis of functional derivatives of nido-carborane: alkylation of [9-MeS-nido-7,8-C2B9H11](-).
• Authors of publication: Zakharova, Maria V.; Sivaev, Igor B.; Anufriev, Sergey A.; Timofeev, Sergey V.; Suponitsky, Kyrill Yu; Godovikov, Ivan A.; Bregadze, Vladimir I.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 13
• Pages of publication: 5044 - 5053
• a: 12.6418 ± 0.0005 Å
• b: 14.1465 ± 0.0005 Å
• c: 17.4999 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3129.6 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0771
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No