Information card for entry 4128577

Structure parameters

• Formula: C48 H48 Cl8 Fe3 O6
• Calculated formula: C48 H48 Cl8 Fe3 O6
• SMILES: C(=[O][Fe]([O]=C(C)c1ccccc1)([O]=C(C)c1ccccc1)([O]=C(C)c1ccccc1)([O]=C(C)c1ccccc1)[O]=C(C)c1ccccc1)(C)c1ccccc1.[Cl-][Fe](Cl)(Cl)Cl.[Cl-][Fe](Cl)(Cl)Cl
• Title of publication: Catalyst Behavior in Metal-Catalyzed Carbonyl-Olefin Metathesis.
• Authors of publication: Hanson, Carly S.; Psaltakis, Mary C.; Cortes, Janiel J.; Devery, 3rd, James J
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 30
• Pages of publication: 11870 - 11880
• a: 11.2263 ± 0.0016 Å
• b: 11.4866 ± 0.0016 Å
• c: 12.2107 ± 0.0018 Å
• α: 68.513 ± 0.003°
• β: 67.287 ± 0.003°
• γ: 70.345 ± 0.003°
• Cell volume: 1316.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.95 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: 0.1176
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for significantly intense reflections: 0.2169
• Weighted residual factors for all reflections included in the refinement: 0.2445
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No