Information card for entry 7038191

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: 10.35105 ± 0.00007 Å
• b: 19.11058 ± 0.00014 Å
• c: 24.09731 ± 0.00016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4766.8 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.039
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No