Information card for entry 4119508

Structure parameters

• Formula: C50 H64 Fe N4 O2 S
• Calculated formula: C50 H64 Fe N4 O2 S
• 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: 11.486 ± 0.002 Å
• b: 11.764 ± 0.002 Å
• c: 18.135 ± 0.004 Å
• α: 107.419 ± 0.005°
• β: 95.658 ± 0.004°
• γ: 107.102 ± 0.003°
• Cell volume: 2187.4 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.1371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No