Information card for entry 4313584

Structure parameters

• Formula: C10 H26 B12 S2
• Calculated formula: C10 H26 B12 S2
• SMILES: [B]1234([BH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[B]%11%102([BH]291[B]168([BH]734[BH]5%1121)[S](C)C)c1ccccc1)[S](C)C
• Title of publication: Synthesis of Mono- and Dihalogenated Derivatives of (Me2S)2B12H10 and Palladium-Catalyzed Boron-Carbon Cross-Coupling Reactions of the Iodides with Grignard Reagents
• Authors of publication: Roman G. Kultyshev; Shengming Liu; Hoitung T. Leung; Jianping Liu; Sheldon G. Shore
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 3199 - 3207
• a: 13.3469 ± 0.001 Å
• b: 11.8991 ± 0.001 Å
• c: 23.7024 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3764.3 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0574
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No