Information card for entry 4134329

Structure parameters

• Formula: C49 H64.5 Fe N3
• Calculated formula: C49 H64.524 Fe N3
• Title of publication: Investigations into the Mechanism of Inter- and Intramolecular Iron-Catalyzed [2+2] Cycloaddition of Alkenes.
• Authors of publication: Joannou, Matthew V.; Hoyt, Jordan M.; Chirik, Paul J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 12.8735 ± 0.0008 Å
• b: 13.1302 ± 0.0009 Å
• c: 24.7514 ± 0.0016 Å
• α: 90°
• β: 103.465 ± 0.002°
• γ: 90°
• Cell volume: 4068.8 ± 0.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0781
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1298
• Weighted residual factors for all reflections included in the refinement: 0.1451
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No