Information card for entry 4132135

Structure parameters

• Formula: C17.5 H32 Cl3 Co N2 P
• Calculated formula: C17.5 H32 Cl3 Co N2 P
• SMILES: [Co]12(Cl)(Cl)[P](C(C)(C)C)(C(C)(C)C)CCC[NH]2Cc2[n]1cccc2.ClCCl
• Title of publication: Cobalt-Catalyzed Regioselective Olefin Isomerization Under Kinetic Control.
• Authors of publication: Liu, Xufang; Zhang, Wei; Wang, Yujie; Zhang, Ze-Xin; Jiao, Lei; Liu, Qiang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 22
• Pages of publication: 6873 - 6882
• a: 7.8212 ± 0.0003 Å
• b: 15.7879 ± 0.0006 Å
• c: 19.7391 ± 0.0007 Å
• α: 109.275 ± 0.003°
• β: 100.01 ± 0.003°
• γ: 91.118 ± 0.003°
• Cell volume: 2257.98 ± 0.15 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No