Information card for entry 4088805

Structure parameters

• Formula: C27 H25 Cl2 Co N2 P
• Calculated formula: C27 H25 Cl2 Co N2 P
• SMILES: [Co]12(Cl)(Cl)[P](CCC[N]2=C(c2[n]1cccc2)c1ccccc1)(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: 7.7546 ± 0.0002 Å
• b: 16.1363 ± 0.0005 Å
• c: 19.3417 ± 0.0007 Å
• α: 90°
• β: 92.179 ± 0.001°
• γ: 90°
• Cell volume: 2418.49 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 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: 0.0481
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No