Information card for entry 4116180

Structure parameters

• Formula: C37 H46 F6 Fe P3 Rh
• Calculated formula: C37 H46 F6 Fe P3 Rh
• SMILES: [Rh]1234([P]56[C]7([Fe]89%10%11%12%135([CH]6=[C]8([C]=79C)C)[c]5([c]%13([c]%12([c]%11([c]%105C)C)C)C)C)C[P]1(c1ccccc1)c1ccccc1)[CH]1=[CH]2CC[CH]3=[CH]4CC1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Enantioselective Isomerization of Allylic Alcohols Catalyzed by a Rhodium/Phosphaferrocene Complex
• Authors of publication: Ken Tanaka; Shuang Qiao; Mamoru Tobisu; Michael M.-C. Lo; Gregory C. Fu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 9870 - 9871
• a: 13.5363 ± 0.0002 Å
• b: 15.322 ± 0.0002 Å
• c: 17.8722 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3706.75 ± 0.1 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for all reflections: 0.1357
• Weighted residual factors for significantly intense reflections: 0.0911
• Goodness-of-fit parameter for all reflections: 1.127
• Goodness-of-fit parameter for significantly intense reflections: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No