Information card for entry 7007690

Structure parameters

• Formula: C44 H76 B20 Co2 N2 O2 S4
• Calculated formula: C44 H76 B20 Co2 N2 O2 S4
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Co]12345([n]2ccc(cc2)/C=C/c2cc[n](cc2)[Co]23456([c]7([c]2([c]3([c]4([c]57C)C)C)C)C)S[C]2345[BH]789[BH]%10%112[BH]2%123[BH]3%134[C]459([BH]597[BH]78%10[BH]8%112[BH]2%123[BH]%1345[BH]9782)S6)S[C]2345[BH]678[BH]9%10%11[BH]%12%13%14[BH]%152([C]48%11%13S1)[BH]12%14[BH]4%10%12[BH]879[BH]736[BH]5%151[BH]2487)C)C)C)C.O1CCCC1.O1CCCC1
• 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: 10.241 ± 0.003 Å
• b: 11.148 ± 0.003 Å
• c: 13.91 ± 0.004 Å
• α: 76.265 ± 0.005°
• β: 74.636 ± 0.005°
• γ: 87.557 ± 0.005°
• Cell volume: 1487.2 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1383
• Residual factor for significantly intense reflections: 0.079
• Weighted residual factors for significantly intense reflections: 0.1967
• Weighted residual factors for all reflections included in the refinement: 0.226
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No