Information card for entry 7038190

Structure parameters

• Formula: C24 H18 Fe O4
• Calculated formula: C24 H18 Fe O4
• SMILES: [Fe]1234([C]5(=O)[C]3(=[C]31CCCC[C]23=[C]45c1ccccc1)c1ccccc1)(C#[O])(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: 9.12907 ± 0.00018 Å
• b: 9.7204 ± 0.00017 Å
• c: 11.56823 ± 0.00016 Å
• α: 80.5397 ± 0.0013°
• β: 70.157 ± 0.0015°
• γ: 77.6372 ± 0.0016°
• Cell volume: 938.5 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.294
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No