Information card for entry 7710554

Structure parameters

• Formula: C68 H72 Br2 Co2 P4
• Calculated formula: C68 H72 Br2 Co2 P4
• SMILES: [Br]1[Co]2([Br][Co]31[P]1(CC[P]43[C@@H](CC[C@H]4c3ccccc3)c3ccccc3)[C@@H](CC[C@H]1c1ccccc1)c1ccccc1)[P]1(CC[P]32[C@@H](CC[C@H]3c2ccccc2)c2ccccc2)[C@@H](CC[C@H]1c1ccccc1)c1ccccc1
• Title of publication: Activator-free single-component Co(i)-catalysts for regio- and enantioselective heterodimerization and hydroacylation reactions of 1,3-dienes. New reduction procedures for synthesis of [L]Co(i)-complexes and comparison to in situ generated catalysts
• Authors of publication: Parsutkar, Mahesh M.; Moore, Curtis E.; RajanBabu, T. V.
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 21.2718 ± 0.0009 Å
• b: 21.2718 ± 0.0009 Å
• c: 52.873 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 23924.5 ± 1.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0982
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.15
• Weighted residual factors for all reflections included in the refinement: 0.1638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No