Information card for entry 7024538

Structure parameters

• Formula: C51 H74 B18 Ir2 O3 P2 S2
• Calculated formula: C51 H74 B18 Ir2 O3 P2 S2
• SMILES: [Ir]12345([P]([C]678[B]9%10%11(OC)[BH]%12%13%14[BH2]%15([BH]%16%17[BH]%186[BH]679[BH]7%10%12[BH]%13%15%16[BH]%17%1867)[C]8%11%14S1)(c1ccccc1)c1ccccc1)(C#[O])[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.[Ir]12345([P]([C]678[B]9%10%11(OC)[BH]%12%13%14[BH2]%15([BH]%16%17[BH]%187[BH]769[BH]6%10%13[BH]%12%15%16[BH]%17%1876)[C]8%11%14S1)(c1ccccc1)c1ccccc1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• Title of publication: Neutral and zwitterionic half-sandwich Ir, Rh complexes supported by P,S-substituted o-carboranyl ligands: Synthesis, characterization and reactivity.
• Authors of publication: Huo, Xian-Kuan; Su, Ge; Jin, Guo-Xin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 8
• Pages of publication: 1954 - 1961
• a: 24.198 ± 0.007 Å
• b: 12.368 ± 0.004 Å
• c: 22.609 ± 0.006 Å
• α: 90°
• β: 114.066 ± 0.003°
• γ: 90°
• Cell volume: 6178 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0967
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.1782
• Weighted residual factors for all reflections included in the refinement: 0.1933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No