Information card for entry 4075578

Structure parameters

• Formula: C20 H38 B9 Cl3 Ir2 O S2
• Calculated formula: C20 H38 B9 Cl3 Ir2 O S2
• SMILES: [Ir]123456([Ir]789%10([S]1[C]1%11%12[BH]%13%14[BH]%15%161[B]1%17%11([BH]%11%18%15[BH]%15%14%16[BH]%14%13[BH]%13%16[BH]1%11([BH]%18%15%14%13)[C]%12%17%16[S]27)[O]3C)([CH]1=[CH]8CC[CH]9=[CH]%10CC1)Cl)[CH]1=[CH]4CC[CH]5=[CH]6CC1.C(Cl)Cl
• 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: 21.235 ± 0.006 Å
• b: 11.528 ± 0.003 Å
• c: 24.514 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6001 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0653
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No