Information card for entry 7038192

Structure parameters

• Formula: C59 H48 Fe N O7 P
• Calculated formula: C59 H48 Fe N O7 P
• SMILES: [Fe]1234([P]5(N(C)C)Oc6ccc7ccccc7c6c6c7ccccc7ccc6O5)([C]5(=O)[C]1(=[C]12[C@@H](OCc2ccccc2)CC[C@H](OCc2ccccc2)[C]31=[C]45c1ccccc1)c1ccccc1)(C#[O])C#[O]
• Title of publication: Iron cyclopentadienone complexes derived from C2-symmetric bis-propargylic alcohols; preparation and applications to catalysis.
• Authors of publication: Hodgkinson, Roy; Del Grosso, Alessandro; Clarkson, Guy; Wills, Martin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 9
• Pages of publication: 3992 - 4005
• a: 8.9958 ± 0.0005 Å
• b: 22.5355 ± 0.0009 Å
• c: 23.3422 ± 0.0015 Å
• α: 90°
• β: 99.763 ± 0.006°
• γ: 90°
• Cell volume: 4663.5 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0962
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1614
• Weighted residual factors for all reflections included in the refinement: 0.1964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No