Information card for entry 7152027

Structure parameters

• Formula: C19 H18 Cl2 Fe O7
• Calculated formula: C19 H18 Cl2 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)C(Cl)Cl.[Fe]123(C#[O])(C#[O])(C#[O])[C@@H](C(=O)OC)[C@@H]([CH]1=[CH]2C3c1c(OC)ccc(OC)c1)C(Cl)Cl
• 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: 30.3355 ± 0.0008 Å
• b: 7.26159 ± 0.00018 Å
• c: 18.3813 ± 0.0005 Å
• α: 90°
• β: 100.442 ± 0.002°
• γ: 90°
• Cell volume: 3982.05 ± 0.18 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0281
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0618
• Weighted residual factors for all reflections included in the refinement: 0.063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No