Information card for entry 4125727

Structure parameters

• Formula: C39 H37 Mn O2 P2
• Calculated formula: C39 H37 Mn O2 P2
• SMILES: [Mn]12345([P](c6ccccc6)(c6ccccc6)CC(=C[c]62[cH]4[cH]5[cH]3[c]16[P](c1cc(cc(c1)C)C)c1cc(cc(c1)C)C)C)(C#[O])C#[O]
• Title of publication: Planar-Chiral Phosphine-Olefin Ligands Exploiting a (Cyclopentadienyl)manganese(I) Scaffold To Achieve High Robustness and High Enantioselectivity.
• Authors of publication: Kamikawa, Ken; Tseng, Ya-Yi; Jian, Jia-Hong; Takahashi, Tamotsu; Ogasawara, Masamichi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 4
• Pages of publication: 1545 - 1553
• a: 10.322 ± 0.002 Å
• b: 13.409 ± 0.003 Å
• c: 13.848 ± 0.003 Å
• α: 106.575 ± 0.003°
• β: 108.044 ± 0.003°
• γ: 95.5983 ± 0.0012°
• Cell volume: 1709.9 ± 0.6 ų
• Cell temperature: 253 ± 2 K
• Ambient diffraction temperature: 253 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0346
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No