Information card for entry 4328380

Structure parameters

• Formula: C6 H27 B13 F4 S3
• Calculated formula: C6 H27 B13 F4 S3
• SMILES: [S](C)(C)[B]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[B]%11%102([S](C)C)[BH]291[B]168([S](C)C)[BH]734[BH]5%1121.[B](F)(F)(F)[F-]
• Title of publication: Unusual Cationic Tris(Dimethylsulfide)-Substitutedcloso-Boranes: Preparation and Characterization of [1,7,9-(Me2S)3-B12H9] BF4 and [1,2,10-(Me2S)3-B10H7] BF4
• Authors of publication: Ewan J. M. Hamilton; Hoitung T. Leung; Roman G. Kultyshev; Xuenian Chen; Edward A. Meyers; Sheldon G. Shore
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 2374 - 2380
• a: 11.3549 ± 0.0002 Å
• b: 13.4361 ± 0.0002 Å
• c: 13.7877 ± 0.0002 Å
• α: 84.9478 ± 0.0006°
• β: 88.4436 ± 0.0006°
• γ: 88.3986 ± 0.0008°
• Cell volume: 2093.89 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0789
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1148
• Weighted residual factors for all reflections included in the refinement: 0.1286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No