Information card for entry 1549604

Structure parameters

• Chemical name: Dicarbonyl{[(<i>E</i>,<i>E</i>)-(2,3,4,5-η)-6-methoxy-6-oxo-2,4-hexadienyl]triphenylphosphonium}(triphenylphosphane-κ<i>P</i>)iron(1+) hexafluoridophosphate
• Formula: C45 H39 F6 Fe O4 P3
• Calculated formula: C45 H39 F6 Fe O4 P3
• SMILES: [Fe]123([P](c4ccccc4)(c4ccccc4)c4ccccc4)(C#[O])(C#[O])[CH](C(=O)OC)=[CH]1[CH]2=[CH]3C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Dicarbonyl{[(<i>E</i>,<i>E</i>)-(2,3,4,5-η)-6-methoxy-6-oxo-2,4-hexadienyl]triphenylphosphonium}(triphenylphosphane-κ<i>P</i>)iron(1+) hexafluoridophosphate
• Authors of publication: Ma, Yuzhi; Lindeman, Sergey; Donaldson, William A.
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 6
• Pages of publication: x180902
• a: 9.10074 ± 0.00014 Å
• b: 17.7897 ± 0.0003 Å
• c: 24.9408 ± 0.0003 Å
• α: 90°
• β: 97.7826 ± 0.0014°
• γ: 90°
• Cell volume: 4000.71 ± 0.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes