Information card for entry 2232439

Structure parameters

• Chemical name: (<i>RS</i>)-Tricarbonyl(η^4^-1,3-diacetoxy-5,5-dimethylcyclohexa-1,3- diene)iron(0)
• Formula: C15 H16 Fe O7
• Calculated formula: C15 H16 Fe O7
• SMILES: [Fe]123([C]4(OC(=O)C)=[CH]1[C]2(OC(=O)C)=[CH]3C(C4)(C)C)(C#[O])(C#[O])C#[O]
• Title of publication: (<i>RS</i>)-Tricarbonyl(η^4^-1,3-diacetoxy-5,5-dimethylcyclohexa-1,3-diene)iron(0)
• Authors of publication: Romanski, Steffen; Neudörfl, Jörg-M.; Schmalz, Hans-Günther
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: m1530
• a: 10.9977 ± 0.0006 Å
• b: 11.9586 ± 0.0005 Å
• c: 13.0364 ± 0.0005 Å
• α: 90°
• β: 108.739 ± 0.003°
• γ: 90°
• Cell volume: 1623.63 ± 0.13 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes