Information card for entry 4119505

Structure parameters

• Formula: C43 H57 Fe N3
• Calculated formula: C43 H57 Fe N3
• Title of publication: Synthesis and Electronic Structure of Bis(imino)pyridine Iron Metallacyclic Intermediates in Iron-Catalyzed Cyclization Reactions
• Authors of publication: Jordan M. Hoyt; Kevin T. Sylvester; Scott P. Semproni; Paul J. Chirik
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 4862 - 4877
• a: 8.709 ± 0.005 Å
• b: 16.587 ± 0.005 Å
• c: 24.956 ± 0.005 Å
• α: 90°
• β: 97.324 ± 0.005°
• γ: 90°
• Cell volume: 3576 ± 2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0825
• Residual factor for significantly intense reflections: 0.0735
• Weighted residual factors for significantly intense reflections: 0.1934
• Weighted residual factors for all reflections included in the refinement: 0.198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.17
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No