Information card for entry 4103944

Structure parameters

• Formula: C24 H34 Fe O4 Si2
• Calculated formula: C24 H34 Fe O4 Si2
• SMILES: [Fe]1234([OH]Cc5ccccc5)([C]5(=O)[C]1(=[C]12CCCC[C]31=[C]45[Si](C)(C)C)[Si](C)(C)C)(C#[O])C#[O]
• Title of publication: Cyclopentadienone Iron Alcohol Complexes: Synthesis, Reactivity, and Implications for the Mechanism of Iron-Catalyzed Hydrogenation of Aldehydes
• Authors of publication: Charles P. Casey; Hairong Guan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 2499 - 2507
• a: 18.7736 ± 0.0013 Å
• b: 10.6759 ± 0.0007 Å
• c: 26.9091 ± 0.0019 Å
• α: 90°
• β: 109.621 ± 0.001°
• γ: 90°
• Cell volume: 5080.1 ± 0.6 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No