Information card for entry 7007686

Structure parameters

• Formula: C37 H59 B20 Cl3 Ir2 N4 O Se4
• Calculated formula: C37 H59 B20 Cl3 Ir2 N4 O Se4
• SMILES: [Ir]12345([Se][C]6789[C]%10%11%12([Se]1)[BH]1%136[BH]6%147[BH]7%158[BH]89%10[BH]9%10%15[BH]%15%147[BH]7%136[BH]6%111[BH]%1289[BH]%10%1576)([n]1ccc(cc1)c1nnc(o1)c1cc[n]([Ir]6789%10([Se][C]%11%12%13%14[C]%15%16%17([Se]6)[BH]6%18%11[BH]%11%19%12[BH]%12%20%13[BH]%13%14%15[BH]%14%15%20[BH]%20%19%12[BH]%12%18%11[BH]%11%166[BH]%17%13%14[BH]%15%20%12%11)[c]6([c]%10([c]9([c]8([c]76C)C)C)C)C)cc1)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.C(Cl)(Cl)Cl
• Title of publication: Synthesis and characterization of binuclear half-sandwich metal (Co, Ir and Ru) complexes containing ancillary ortho-carborane-1,2-dithiolato ligands.
• Authors of publication: Liu, Shuang; Zhang, Jiasheng; Wang, Xin; Jin, Guo-Xin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 44
• Pages of publication: 5225 - 5230
• a: 12.307 ± 0.003 Å
• b: 18.558 ± 0.004 Å
• c: 25.785 ± 0.006 Å
• α: 90°
• β: 93.006 ± 0.004°
• γ: 90°
• Cell volume: 5881 ± 2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 8
• 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: 0.0794
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 0.772
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No