Information card for entry 4088806

Structure parameters

• Formula: C40 H38 Cl2 Co2 N4 P2
• Calculated formula: C40 H38 Cl2 Co2 N4 P2
• SMILES: C1C[N]23[C@@H]4c5cccc[n]5[Co]52([P]1(c1ccccc1)c1ccccc1)(Cl)[C@@H]1c2cccc[n]2[Co]234([N]51CC[P]2(c1ccccc1)c1ccccc1)Cl
• Title of publication: Cobalt Phosphino-α-Iminopyridine-Catalyzed Hydrofunctionalization of Alkenes: Catalyst Development and Mechanistic Analysis
• Authors of publication: Chu, Wan-Yi; Gilbert-Wilson, Ryan; Rauchfuss, Thomas B.; van Gastel, Maurice; Neese, Frank
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 17
• Pages of publication: 2900
• a: 8.5561 ± 0.0006 Å
• b: 9.1862 ± 0.0006 Å
• c: 22.7389 ± 0.0015 Å
• α: 90°
• β: 93.696 ± 0.002°
• γ: 90°
• Cell volume: 1783.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.97 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: 0.0397
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No