Information card for entry 1559244

Structure parameters

• Formula: C21 H34 Co N2 O6 P
• Calculated formula: C21 H34 Co N2 O6 P
• SMILES: [CH]12=[CH]([Co]34561([cH]1[cH]3[cH]4[cH]5[cH]61)[P](OC(C)C)(OC(C)C)OC(C)C)N(C(=O)N2C(=O)C)C(=O)C
• 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: 17.748 ± 0.002 Å
• b: 8.4442 ± 0.0011 Å
• c: 16.239 ± 0.002 Å
• α: 90°
• β: 91.117 ± 0.002°
• γ: 90°
• Cell volume: 2433.2 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0347
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0699
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No