Information card for entry 4076642

Structure parameters

• Formula: C17 H34 Fe O7 P2
• Calculated formula: C17 H34 Fe O7 P2
• SMILES: [Fe]123([CH]4=[C]1(C2C[C@H](C4(C)C)C3)C)([P](OC)(OC)OC)([P](OC)(OC)OC)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: 8.837 ± 0.001 Å
• b: 14.415 ± 0.001 Å
• c: 17.072 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2174.7 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• 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: 0.0338
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for all reflections: 0.0852
• Weighted residual factors for significantly intense reflections: 0.0828
• Goodness-of-fit parameter for all reflections: 1.083
• Goodness-of-fit parameter for significantly intense reflections: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No