Information card for entry 4313586

Structure parameters

• Formula: C11 H28 B12 S2
• Calculated formula: C11 H28 B12 S2
• SMILES: [B]1234([B]567([BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[B]5%1121[S](C)C)Cc1ccccc1)[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: 7.9365 ± 0.001 Å
• b: 10.3822 ± 0.001 Å
• c: 12.582 ± 0.001 Å
• α: 95.078 ± 0.01°
• β: 98.175 ± 0.01°
• γ: 101.251 ± 0.01°
• Cell volume: 999.24 ± 0.19 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: 0.0386
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No