Information card for entry 7045214

Structure parameters

• Formula: C26 H22 Fe O8
• Calculated formula: C26 H22 Fe O8
• SMILES: [Fe]123([C]4(c5ccccc5OC)C(=O)[C]1(=[C]12[C@@H](O)CC[C@H](O)[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: 8.60374 ± 0.00007 Å
• b: 14.16447 ± 0.00011 Å
• c: 19.76246 ± 0.00018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2408.4 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0276
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No