Information card for entry 7014549

Structure parameters

• Formula: C39 H47 B10 Cl2 Co Fe2 O2 S2
• Calculated formula: C39 H47 B10 Cl2 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[Co]34562([c]2([c]3([c]4([c]5([c]62C)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)C(=O)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82.C(Cl)Cl
• 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: 11.4165 ± 0.0008 Å
• b: 34.409 ± 0.002 Å
• c: 11.6256 ± 0.0008 Å
• α: 90°
• β: 107.41 ± 0.001°
• γ: 90°
• Cell volume: 4357.7 ± 0.5 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0805
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.1397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No