Information card for entry 4119506

Structure parameters

• Formula: C56 H74 Fe N4 O3 S
• Calculated formula: C56 H74 Fe N4 O3 S
• SMILES: C1C2c3c(cc4c5C(CCC4)=[N](c4c(cccc4C(C)C)C(C)C)[Fe]4(C(=C6CN(CC6=C4C)S(=O)(=O)c4ccc(cc4)C)C)([N]=2c2c(cccc2C(C)C)C(C)C)[n]35)CC1.C(C)OCC
• 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: 14.114 ± 0.005 Å
• b: 14.556 ± 0.005 Å
• c: 14.624 ± 0.005 Å
• α: 72.891 ± 0.005°
• β: 71.995 ± 0.005°
• γ: 63.857 ± 0.005°
• Cell volume: 2520.7 ± 1.5 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: 0.1022
• Residual factor for significantly intense reflections: 0.091
• Weighted residual factors for significantly intense reflections: 0.2537
• Weighted residual factors for all reflections included in the refinement: 0.2731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No