Information card for entry 4513806

Structure parameters

• Formula: C31 H33 Fe P S
• Calculated formula: C31 H33 Fe P S
• SMILES: [Fe]123456789[c]%10(CC=C(C[c]%115[cH]6[cH]7[cH]8[cH]9%11)C)[c]1([cH]2[cH]3[cH]4%10)P(=S)(c1cc(cc(c1)C)C)c1cc(cc(c1)C)C
• Title of publication: Kinetic Resolution of Planar-Chiral Ferrocenylphosphine Derivatives by Molybdenum-Catalyzed Asymmetric Ring-Closing Metathesis and Their Application in Asymmetric Catalysis
• Authors of publication: Ogasawara, Masamichi; Arae, Sachie; Watanabe, Susumu; Nakajima, Kiyohiko; Takahashi, Tamotsu
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 2
• Pages of publication: 1308
• a: 8.6051 ± 0.0005 Å
• b: 8.456 ± 0.0004 Å
• c: 18.6229 ± 0.001 Å
• α: 90°
• β: 96.947 ± 0.002°
• γ: 90°
• Cell volume: 1345.14 ± 0.12 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1841
• Residual factor for significantly intense reflections: 0.097
• Weighted residual factors for significantly intense reflections: 0.1566
• Weighted residual factors for all reflections included in the refinement: 0.1916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No