Information card for entry 7105739

Structure parameters

• Common name: Compound 9
• Formula: C14 H14 Fe O7
• Calculated formula: C14 H14 Fe O7
• SMILES: [Fe]123(C#[O])(C#[O])(C#[O])[C]4(=[CH]1[CH]2=[CH]3[C@H]1OC(O[C@@H]41)(C)C)C(=O)OC
• Title of publication: Accessing the antipodal series in microbial arene oxidation: a novel diene rearrangement induced by tricarbonyliron(0) complexation
• Authors of publication: Monika Ali Khan; John Lowe; Andrew Johnson; Stewart Alan; Simon Lewis
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 215
• a: 10.171 ± 0.0004 Å
• b: 7.217 ± 0.0004 Å
• c: 10.632 ± 0.0006 Å
• α: 90°
• β: 110.426 ± 0.003°
• γ: 90°
• Cell volume: 731.36 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No