Information card for entry 4088808

Structure parameters

• Formula: C45 H41 Co N2 P2
• Calculated formula: C45 H41 Co N2 P2
• SMILES: [CoH]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)[P](c3ccccc3)(CCC[N]1=C(c1[n]2cccc1)c1ccccc1)c1ccccc1
• 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: 20.5497 ± 0.0007 Å
• b: 10.693 ± 0.0004 Å
• c: 16.3614 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3595.2 ± 0.2 ų
• Cell temperature: 101 ± 2 K
• Ambient diffraction temperature: 101 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0655
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No