Information card for entry 4074096

Structure parameters

• Common name: CpFeCl(CO)2TRIMEB
• Formula: C70 H117 Cl Fe O37
• Calculated formula: C70 H117 Cl Fe O37
• SMILES: C(#[O])[Fe]1234(Cl)(C#[O])[cH]5[cH]1[cH]2[cH]3[cH]45.O1[C@H]2O[C@@H]([C@@H](O[C@H]3O[C@@H]([C@@H](O[C@H]4O[C@@H]([C@@H](O[C@H]5O[C@@H]([C@@H](O[C@H]6O[C@@H]([C@@H](O[C@H]7O[C@@H]([C@@H](O[C@H]8O[C@@H]([C@@H]1[C@@H]([C@H]8OC)OC)COC)[C@@H]([C@H]7OC)OC)COC)[C@@H]([C@H]6OC)OC)COC)[C@@H]([C@H]5OC)OC)COC)[C@@H]([C@H]4OC)OC)COC)[C@@H]([C@H]3OC)OC)COC)[C@@H]([C@H]2OC)OC)COC
• Title of publication: Influence of Cyclodextrins on Catalytic Olefin Epoxidation with Metal‒Carbonyl Compounds. Crystal Structure of the TRIMEB Complex with CpFe(CO)2Cl
• Authors of publication: Balula, Salete S.; Coelho, Ana C.; Braga, Susana S.; Hazell, Alan; Valente, Anabela A.; Pillinger, Martyn; Seixas, João D.; Romão, Carlos C.; Gonçalves, Isabel S.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 27
• Pages of publication: 6857
• a: 11.189 ± 0.003 Å
• b: 25.149 ± 0.006 Å
• c: 28.964 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8150 ± 4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.404
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No