Information card for entry 7045213

Structure parameters

• Formula: C40 H34 Fe O8
• Calculated formula: C40 H34 Fe O8
• SMILES: [Fe]123([C]4(c5ccccc5OC)C(=O)[C]1(=[C]12[C@@H](OCc2ccccc2)CC[C@H](OCc2ccccc2)[C]31=4)c1ccccc1OC)(C#[O])(C#[O])C#[O]
• Title of publication: Synthesis and applications to catalysis of novel cyclopentadienone iron tricarbonyl complexes.
• Authors of publication: Del Grosso, Alessandro; Chamberlain, Alexander E.; Clarkson, Guy J.; Wills, Martin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 5
• Pages of publication: 1451 - 1470
• a: 9.64408 ± 0.00012 Å
• b: 8.0471 ± 0.00009 Å
• c: 21.6608 ± 0.0002 Å
• α: 90°
• β: 92.7335 ± 0.0011°
• γ: 90°
• Cell volume: 1679.11 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No