Information card for entry 2006719

Structure parameters

• Chemical name: Dicarbonyl[η^4^-((E)-(2,6,6-Trimethyl-cyclohepta-2,4-dienylidene)-ethyl acetat)]triphenylphosphine-iron
• Formula: C34 H35 Fe O4 P
• Calculated formula: C34 H35 Fe O4 P
• SMILES: [Fe](C#[O])(C#[O])([P](c1ccccc1)(c1ccccc1)c1ccccc1)([CH]12)([CH]13)([CH]=3C(C)(C)C\C1=C/C(=O)OCC)[C]1=2C
• Title of publication: Dicarbonyl[η^4^-(<i>E</i>)-(2,6,6-trimethylcyclohepta-2,4-dienylidene)ethyl acetate](triphenylphosphine)iron
• Authors of publication: Petrowitsch, Tanja; Schürmann, Markus; Preut, Hans; Eilbracht, Peter
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 11
• Pages of publication: IUC9700023
• a: 9.481 ± 0.001 Å
• b: 12.592 ± 0.001 Å
• c: 14.322 ± 0.001 Å
• α: 114.559 ± 0.001°
• β: 95.919 ± 0.001°
• γ: 95.249 ± 0.001°
• Cell volume: 1529.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.087
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for all reflections: 0.1088
• Weighted residual factors for significantly intense reflections: 0.0906
• Goodness-of-fit parameter for all reflections: 0.74
• Goodness-of-fit parameter for significantly intense reflections: 0.824
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No