Information card for entry 7045216

Structure parameters

• Formula: C20 H20 Fe O5 Si
• Calculated formula: C20 H20 Fe O5 Si
• SMILES: [Fe]123([C]4([Si](C)(C)C)C(=O)[C]1(=[C]12[C@@H](O)CC[C]31=4)c1ccccc1)(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: 6.66446 ± 0.00013 Å
• b: 16.1511 ± 0.0003 Å
• c: 19.242 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2071.18 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0427
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.0796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No