Information card for entry 4076640

Structure parameters

• Formula: C30 H31 Fe O2 P
• Calculated formula: C30 H31 Fe O2 P
• SMILES: [Fe]123([P](c4ccccc4)(c4ccccc4)c4ccccc4)(C[C@@H]4C[CH]1=[C]2(C3C4(C)C)C)(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: 8.617 ± 0.003 Å
• b: 9.591 ± 0.003 Å
• c: 15.899 ± 0.007 Å
• α: 84.36 ± 0.05°
• β: 86.95 ± 0.03°
• γ: 89.22 ± 0.02°
• Cell volume: 1305.7 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0646
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.1417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No