Information card for entry 1559245

Structure parameters

• Formula: C33 H29 Co N O5 P
• Calculated formula: C33 H29 Co N O5 P
• SMILES: C1(=O)[CH]2=[CH](C(=O)O1)[Co]13452([cH]2[cH]5[cH]4[cH]3[cH]12)[P]1(N(CC)CC)Oc2ccc3ccccc3c2c2c3ccccc3ccc2O1
• 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: 10.7864 ± 0.0006 Å
• b: 11.5313 ± 0.0007 Å
• c: 22.3359 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2778.2 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0268
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0599
• Weighted residual factors for all reflections included in the refinement: 0.0612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No