Information card for entry 4313582

Structure parameters

• Formula: C4 H21 B12 I S2
• Calculated formula: C4 H21 B12 I 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)I)[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: 9.6936 ± 0.001 Å
• b: 13.8905 ± 0.001 Å
• c: 13.0341 ± 0.001 Å
• α: 90°
• β: 108.923 ± 0.01°
• γ: 90°
• Cell volume: 1660.2 ± 0.3 ų
• Cell temperature: 73 ± 2 K
• Ambient diffraction temperature: 73 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0208
• Residual factor for significantly intense reflections: 0.0175
• Weighted residual factors for significantly intense reflections: 0.0432
• Weighted residual factors for all reflections included in the refinement: 0.0443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No