Information card for entry 1559242

Structure parameters

• Formula: C27 H40 Co O6 P
• Calculated formula: C27 H40 Co O6 P
• SMILES: C1(=O)[CH]2=[CH](C(=O)O1)[Co]13452([cH]2[cH]1[cH]3[cH]4[cH]52)[P](OC1CCCCC1)(OC1CCCCC1)OC1CCCCC1
• Title of publication: CpCo(i) precatalysts for [2 + 2 + 2] cycloaddition reactions: synthesis and reactivity
• Authors of publication: Fischer, Fabian; Pientka, Tobias; Jiao, Haijun; Spannenberg, Anke; Hapke, Marko
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 23
• Pages of publication: 8005 - 8014
• a: 9.342 ± 0.0004 Å
• b: 12.6826 ± 0.0006 Å
• c: 22.4709 ± 0.001 Å
• α: 90°
• β: 93.041 ± 0.0014°
• γ: 90°
• Cell volume: 2658.6 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0766
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No