Information card for entry 7152029

Structure parameters

• Formula: C21 H22 Fe O7
• Calculated formula: C21 H22 Fe O7
• SMILES: [Fe]123([C@H](C(=O)OC)[C@H]([CH]1=[CH]2C3c1c(OC)ccc(OC)c1)C(=C)C)(C#[O])(C#[O])C#[O].[Fe]123([C@@H](C(=O)OC)[C@@H]([CH]1=[CH]2C3c1c(OC)ccc(OC)c1)C(=C)C)(C#[O])(C#[O])C#[O]
• 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: 9.7069 ± 0.0002 Å
• b: 13.1541 ± 0.0003 Å
• c: 16.1134 ± 0.0004 Å
• α: 90°
• β: 91.268 ± 0.001°
• γ: 90°
• Cell volume: 2056.94 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0293
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0663
• Weighted residual factors for all reflections included in the refinement: 0.0678
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No