Information card for entry 4075579

Structure parameters

• Formula: C27 H48 B9 Ir3 O Se2
• Calculated formula: C27 H48 B9 Ir3 O Se2
• SMILES: [Ir]123456([BH]789[BH]%10%11%12[B]%13%14%15([O]([Ir]%16%17%18%19([CH]%20=[CH]%17CC[CH]%18=[CH]%19CC%20)[Se]%17[Ir]%18%19%20%21[CH]%22=[CH]%19CC[CH]%20=[CH]%21CC%22)C)[BH]%19%20%11[BH]%118%10[BH]817[BH]172[BH]%13%19([BH]%20%1181)[C]3%147%17[C]49%12%15[Se]%16%18)[CH]1=[CH]5C6CCCCC1
• 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: 11.587 ± 0.003 Å
• b: 12.647 ± 0.003 Å
• c: 12.776 ± 0.003 Å
• α: 86.511 ± 0.004°
• β: 74.525 ± 0.004°
• γ: 68.482 ± 0.004°
• Cell volume: 1677.1 ± 0.7 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: 0.0941
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No