Information card for entry 4075576

Structure parameters

• Formula: C21 H39 B9 Ir O Rh S2
• Calculated formula: C21 H39 B9 Ir O Rh S2
• SMILES: [Ir]123456([Rh]789%10%11([S]1[C]1%12%13[C]%14%15([S]27)[B]27%13([BH]%13%16%12[BH]%121[BH]1%17[BH2]%18%14[BH]%14%157[BH]72%16[BH]%13%121[BH]%17%18%147)[O]8C)[CH]1=[CH]9CC[CH]%10=[CH]%11CC1)[c]1([c]6([c]5([c]4([c]31C)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: 12.803 ± 0.003 Å
• b: 12.046 ± 0.003 Å
• c: 18.726 ± 0.005 Å
• α: 90°
• β: 96.323 ± 0.004°
• γ: 90°
• Cell volume: 2870.4 ± 1.2 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: 0.0574
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No