Information card for entry 4517484

Structure parameters

• Formula: C57 H43 Co O6 P3
• Calculated formula: C57 H43 Co O6 P3
• SMILES: [Co]12(OC(=O)c3ccccc3)([P@@](C(C)(C)C)(c3ccccc3[P]1(c1ccccc1)c1ccccc1)c1c(P(=[O]2)(c2ccccc2)c2ccccc2)cccc1)([OH2])OC(=O)c1ccccc1
• Title of publication: Cobalt-Catalyzed gem-Cross-Dimerization of Terminal Alkynes
• Authors of publication: Chen, Jia-Feng; Li, Changkun
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Pages of publication: 3881
• a: 11.1714 ± 0.0003 Å
• b: 19.5049 ± 0.0005 Å
• c: 22.2984 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4858.8 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• 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: 0.07
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.2013
• Weighted residual factors for all reflections included in the refinement: 0.2036
• 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