Information card for entry 7152030

Structure parameters

• Formula: C26 H30 Fe O7
• Calculated formula: C26 H30 Fe O7
• SMILES: [Fe]123(C#[O])(C#[O])(C#[O])[C@@H](C(=O)OC)[C@@H]([CH]1=[CH]2C3c1c(OC)ccc(OC)c1)C1=CCCCC1(C)C.[Fe]123(C#[O])(C#[O])(C#[O])[C@H](C(=O)OC)[C@H]([CH]1=[CH]2C3c1c(OC)ccc(OC)c1)C1=CCCCC1(C)C
• Title of publication: Reactivity of acyclic (pentadienyl)iron(1+) cations: Synthetic studies directed toward the frondosins.
• Authors of publication: Lee, Do W.; Pandey, Rajesh K.; Lindeman, Sergey; Donaldson, William A.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 22
• Pages of publication: 7742 - 7747
• a: 10.2155 ± 0.0004 Å
• b: 10.6315 ± 0.0004 Å
• c: 13.011 ± 0.0005 Å
• α: 102.007 ± 0.003°
• β: 106.062 ± 0.003°
• γ: 110.218 ± 0.003°
• Cell volume: 1199.83 ± 0.09 ų
• Cell temperature: 100.1 K
• Ambient diffraction temperature: 100 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: 0.0576
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No