Information card for entry 4076317

Structure parameters

• Formula: C38 H18 Co4 O12
• Calculated formula: C38 H18 Co4 O12
• SMILES: C([Co]12(C#[O])(C#[O])[CH]3=[C]1([C@@H]([C@H]([C]14=[CH]5[Co]1(C#[O])(C#[O])(C#[O])[Co]45(C#[O])(C#[O])C#[O])c1cc4c(cc1)cccc4)c1cc4c(cc1)cccc4)[Co]23(C#[O])(C#[O])C#[O])#[O]
• Title of publication: Cobaltocene-Induced Low-Temperature Radical Coupling Reactions in a Cobalt‒Alkyne Series
• Authors of publication: Melikyan, Gagik G.; Rivas, Bianca; Harutyunyan, Stepan; Carlson, Louis; Sepanian, Ruth
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 5
• Pages of publication: 1653
• a: 11.3 ± 0.0003 Å
• b: 11.3 ± 0.0003 Å
• c: 28.1345 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3592.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.138
• Residual factor for significantly intense reflections: 0.092
• Weighted residual factors for significantly intense reflections: 0.248
• Weighted residual factors for all reflections included in the refinement: 0.2777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No