Information card for entry 7024536

Structure parameters

• Formula: C25 H37 B9 Ir O P S
• Calculated formula: C25 H37 B9 Ir O P S
• SMILES: [Ir]12345([P](c6ccccc6)([C]678[B]9%10%11(OC)[BH]%12%13%14[BH]%15%169[BH]9%17%14[BH]%14%18%13[BH]6%10%12[BH]7%14[BH]9%18[BH]%15%17[C]8%11%16S1)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: 10.231 ± 0.003 Å
• b: 16.911 ± 0.005 Å
• c: 17.352 ± 0.005 Å
• α: 90°
• β: 103.047 ± 0.004°
• γ: 90°
• Cell volume: 2924.7 ± 1.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0537
• Weighted residual factors for all reflections included in the refinement: 0.0568
• Goodness-of-fit parameter for all reflections included in the refinement: 0.908
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No