Information card for entry 4076641

Structure parameters

• Formula: C28 H27 Fe O2 P
• Calculated formula: C28 H27 Fe O2 P
• SMILES: [Fe]123([P](c4ccccc4)(c4ccccc4)c4ccccc4)(C4CCC1CC[CH]2=[CH]34)(C#[O])C#[O]
• Title of publication: Synthesis, X-ray Structure, and Reactivity of Phosphine-Substituted Iron Carbonyl Complexes Containingσ-Alkyl−π-Allyl Ligands
• Authors of publication: Jenny, Titus A.; Huber, Vroni; Ma, Liqian; Raemy, Jacques; Zeller, David; Stoeckli-Evans, Helen
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 12
• Pages of publication: 2504
• a: 10.485 ± 0.002 Å
• b: 13.337 ± 0.002 Å
• c: 16.743 ± 0.003 Å
• α: 94.56 ± 0.01°
• β: 99.64 ± 0.01°
• γ: 91.48 ± 0.01°
• Cell volume: 2299.1 ± 0.7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for all reflections: 0.1089
• Weighted residual factors for significantly intense reflections: 0.0974
• Goodness-of-fit parameter for all reflections: 1.067
• Goodness-of-fit parameter for significantly intense reflections: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No