Information card for entry 4075577

Structure parameters

• Formula: C20 H36.5 B9.5 Ir Rh S2
• Calculated formula: C20 H36.5 B9.5 Ir Rh S2
• SMILES: [Ir]123456([Rh]789%10([S]1[C]1%11%12%13[BH]%14%15%16[BH]%17%181[BH]1%19%11[BH]%11%20%12[BH]%12%21%19[BH]%19%181[BH]1%15%17[BH]%15%17%14[BH]%11%12([BH]%21%191%15)[C]%13%16%20%17[S]27)[CH]1=[CH]8CC[CH]9=[CH]%10CC1)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C.[Ir]123456([Rh]789%10([S]1[C]1%11%12[BH]%13%14%15[BH]%16%171[BH]1%11[BH]%11%18[BH]%19%161[BH]1%15%17[BH]%15%17%14[BH]%11([BH]%18%191%15)[C]%12%13%17[S]27)[CH]1=[CH]8CC[CH]9=[CH]%10CC1)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C
• Title of publication: Formation of Cup-Shaped Metallic Clusters via B−H Activation at the B(3)/B(6) Site of anortho-Carborane-1,2-dichalcogenolato Ligand
• Authors of publication: Wang, Jian-Qiang; Herberhold, Max; Jin, Guo-Xin
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 14
• Pages of publication: 3508
• a: 10.542 ± 0.003 Å
• b: 14.967 ± 0.004 Å
• c: 17.522 ± 0.005 Å
• α: 90°
• β: 93.321 ± 0.005°
• γ: 90°
• Cell volume: 2760 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0879
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No