Information card for entry 4067374

Structure parameters

• Formula: C11 H10 Fe O7
• Calculated formula: C11 H10 Fe O7
• SMILES: [Fe]123(C#[O])(C#[O])(C#[O])[CH]4=[CH]1[CH]2=[CH]3[C@](O)([C@@H]4O)C(=O)OC
• Title of publication: Iron(0) Tricarbonyl Complexes of Microbially Derived Cyclohexadiene Ligands Containing Quaternary Stereocenters
• Authors of publication: Ali Khan, Monika; Mahon, Mary F.; Stewart, Alan J. W.; Lewis, Simon E.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 1
• Pages of publication: 199
• a: 8.022 ± 0.0001 Å
• b: 8.178 ± 0.0001 Å
• c: 18.127 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1189.2 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0349
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0588
• Weighted residual factors for all reflections included in the refinement: 0.0622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No