Information card for entry 4073222

Structure parameters

• Formula: C47 H26 Co4 O15
• Calculated formula: C47 H26 Co4 O15
• SMILES: [C]12(=[C]3([C@H]([C@@H]([C]45=[C]6(c7ccc(cc7)OC)[Co]4(C#[O])(C#[O])(C#[O])[Co]56(C#[O])(C#[O])C#[O])c4ccccc4)c4ccccc4)[Co]1(C#[O])(C#[O])(C#[O])[Co]23(C#[O])(C#[O])C#[O])c1ccc(cc1)OC.O=C(C)C.[C]12(=[C]3([C@@H]([C@H]([C]45=[C]6(c7ccc(cc7)OC)[Co]4(C#[O])(C#[O])(C#[O])[Co]56(C#[O])(C#[O])C#[O])c4ccccc4)c4ccccc4)[Co]1(C#[O])(C#[O])(C#[O])[Co]23(C#[O])(C#[O])C#[O])c1ccc(cc1)OC.O=C(C)C
• Title of publication: Cross-Coupling of Cobalt-Complexed Propargyl Radicals: Metal Core- and α- and γ-Aryl-Induced Chemo- and Diastereoselectivity†
• Authors of publication: Melikyan, Gagik G.; Floruti, Arthur; Devletyan, Lucin; Toure, Pogban; Dean, Norman; Carlson, Louis
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 13
• Pages of publication: 3173
• a: 11.0937 ± 0.0008 Å
• b: 13.5833 ± 0.001 Å
• c: 17.9283 ± 0.0012 Å
• α: 69.733 ± 0.006°
• β: 71.212 ± 0.006°
• γ: 66.574 ± 0.007°
• Cell volume: 2271.5 ± 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: 0.0527
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.157
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No