Information card for entry 4313583

Structure parameters

• Formula: C10 H24 B12 N2 O4 S3
• Calculated formula: C10 H24 B12 N2 O4 S3
• SMILES: [B]1234([BH]567[BH]891[BH]1%112[BH]2%123[BH]345[BH]45%12[B]%12%112([BH]291[B]168([BH]734[BH]5%1221)[S](C)C)Sc1c(cc(cc1)N(=O)=O)N(=O)=O)[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: 7.9282 ± 0.0016 Å
• b: 23.867 ± 0.005 Å
• c: 12.364 ± 0.003 Å
• α: 90°
• β: 102.01 ± 0.03°
• γ: 90°
• Cell volume: 2288.3 ± 0.9 ų
• Cell temperature: 473 ± 2 K
• Ambient diffraction temperature: 473 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0897
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1609
• Weighted residual factors for all reflections included in the refinement: 0.1855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No