Information card for entry 4125200

Structure parameters

• Formula: C43 H42 Co2 O4 P2 S Si
• Calculated formula: C43 H42 Co2 O4 P2 S Si
• SMILES: [Co]123([Co]4([P](c5ccccc5)(C[P]1(c1ccccc1)c1ccccc1)c1ccccc1)(C#[O])([C]2(=[C]34[Si](C)(C)C)[C@H](Sc1ccccc1)CC)C#[O])(C#[O])C#[O]
• Title of publication: Enantioconvergent Nucleophilic Substitution Reaction of Racemic Alkyne-Dicobalt Complex (Nicholas Reaction) Catalyzed by Chiral Brønsted Acid.
• Authors of publication: Terada, Masahiro; Ota, Yusuke; Li, Feng; Toda, Yasunori; Kondoh, Azusa
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 34
• Pages of publication: 11038 - 11043
• a: 12.8244 ± 0.0009 Å
• b: 12.9947 ± 0.0009 Å
• c: 24.5725 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4095 ± 0.5 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No