Information card for entry 4075573

Structure parameters

• Formula: C21 H39 B9 Ir2 O S2
• Calculated formula: C21 H39 B9 Ir2 O S2
• SMILES: [Ir]123456([Ir]789%10%11([S]1[C]1%12%13[BH]%14%15[BH]%16%171[B]1%18%13([BH]%13%19%17[BH]%17%14%16[BH]%14%15[BH2]%15%16[BH]1%13([BH]%19%17%14%15)[C]%12%18%16[S]27)[O]6C)[c]1([c]%10([c]9([c]8([c]1%11C)C)C)C)C)[CH]1=[CH]3CC[CH]4=[CH]5CC1
• 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: 10.992 ± 0.005 Å
• b: 11.339 ± 0.005 Å
• c: 13.26 ± 0.006 Å
• α: 107.244 ± 0.004°
• β: 96.233 ± 0.005°
• γ: 115.175 ± 0.005°
• Cell volume: 1374.8 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No