Information card for entry 4089119

Structure parameters

• Formula: C36 H26 Co4 O16
• Calculated formula: C36 H26 Co4 O16
• SMILES: C([c]12[c]3([C@@H]([C@H]([c]45[c]6(COC)[Co]4(C#[O])(C#[O])(C#[O])[Co]56(C#[O])(C#[O])C#[O])c4ccc(cc4)OC)c4ccc(cc4)OC)[Co]1(C#[O])(C#[O])(C#[O])[Co]23(C#[O])(C#[O])C#[O])OC.C([c]12[c]3([C@H]([C@@H]([c]45[c]6(COC)[Co]4(C#[O])(C#[O])(C#[O])[Co]56(C#[O])(C#[O])C#[O])c4ccc(cc4)OC)c4ccc(cc4)OC)[Co]1(C#[O])(C#[O])(C#[O])[Co]23(C#[O])(C#[O])C#[O])OC
• Title of publication: Acquiring a Prognostic Power in Co2(CO)6-Mediated, Cobaltocene-Induced Radical Dimerizations of Propargyl Triflates
• Authors of publication: Melikyan, Gagik G.; Davis, Ryan; Anker, Bryan; Meron, Deborah; Duncan, Kellyanne
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 24
• Pages of publication: 4060
• a: 9.8869 ± 0.0008 Å
• b: 10.4556 ± 0.0009 Å
• c: 18.6581 ± 0.0016 Å
• α: 91.497 ± 0.003°
• β: 92.835 ± 0.003°
• γ: 90.706 ± 0.003°
• Cell volume: 1925.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.0731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No