Information card for entry 7014548

Structure parameters

• Formula: C38 H45 B10 Co Fe2 O2 S2
• Calculated formula: C38 H45 B10 Co Fe2 O2 S2
• SMILES: [BH]1234[BH]567[BH]89%10[BH]%11%12%13[BH]%14%15%16[BH]%171([BH]125[BH]268[BH]9%11%14[BH]%15%1712)[C]14%13%16[C]37%10%12[S]2C(=CC=C(C(=O)[c]34[cH]5[cH]6[cH]7[cH]3[Fe]389%104567[cH]4[cH]%10[cH]9[cH]8[cH]34)[Co]34562([c]2([c]6([c]5([c]4([c]32C)C)C)C)C)S1)C(=O)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82
• Title of publication: Reactivity of the 16e Cp*Co half-sandwich complex containing a chelating 1,2-dicarba-closo-dodecaborane-1,2-dithiolate ligand towards alkynes.
• Authors of publication: Ye, Hong-De; Ding, Guan-Yu; Xie, Ming-Shi; Li, Yi-Zhi; Yan, Hong
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 10
• Pages of publication: 2306 - 2313
• a: 12.229 ± 0.003 Å
• b: 13.2583 ± 0.0019 Å
• c: 14.151 ± 0.003 Å
• α: 98.886 ± 0.003°
• β: 115.027 ± 0.002°
• γ: 99.529 ± 0.003°
• Cell volume: 1984.5 ± 0.7 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.089
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1496
• Weighted residual factors for all reflections included in the refinement: 0.1549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No