Information card for entry 4065026

Structure parameters

• Formula: C28 H40 B20 Ni P2 S2
• Calculated formula: C28 H40 B20 Ni P2 S2
• SMILES: [BH]1234[BH]567[BH]892[BH]2%101[BH]1%11%12[C]%13%1442[C]235([Ni]3([S]=P%13(c4ccccc4)c4ccccc4)[C]45%13%15[BH]%16%17%18[BH]%19%204[BH]4%215[BH]5%22%13[BH]%13%23%24[BH]%25%16([BH]%16%17%19[BH]%17%204[BH]%21%22%23[BH]%24%25%16%17)[C]%15%185%13P(c4ccccc4)(c4ccccc4)=[S]3)[BH]347[BH]568[BH]13([BH]9%10%115)[BH]%12%1424
• Title of publication: Synthesis, Structure, and Olefin Polymerization Behavior of Nickel Complexes with Carborane [S,C] or [S,S] Ligands
• Authors of publication: Hu, Ping; Yao, Zi-Jian; Wang, Jian-Qiang; Jin, Guo-Xin
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 18
• Pages of publication: 4935
• a: 9.9525 ± 0.0008 Å
• b: 18.2899 ± 0.0015 Å
• c: 24.385 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4438.8 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0663
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1508
• Weighted residual factors for all reflections included in the refinement: 0.154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.24
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No