Information card for entry 4313581

Structure parameters

• Formula: C4 H20 B12 Br2 S2
• Calculated formula: C4 H20 B12 Br2 S2
• SMILES: Br[B]1234[BH]567[B]89%10([S](C)C)[BH]%11%12%13[BH]%14%158[BH]859[BH]59%15[B]%15%12%14([S](C)C)[BH]3%13([BH]16%10%11)[BH]49%15[B]2785Br
• 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: 9.599 ± 0.003 Å
• b: 9.6994 ± 0.0016 Å
• c: 19.07 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1775.5 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1006
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.148
• Weighted residual factors for all reflections included in the refinement: 0.1654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No