Information card for entry 4119511

Structure parameters

• Formula: C45 H69 Fe N3 Si2
• Calculated formula: C45 H69 Fe N3 Si2
• SMILES: [Fe]12([N](=C3c4[n]1c1c(cc4CCC3)CCCC1=[N]2c1c(C(C)C)cccc1C(C)C)c1c(C(C)C)cccc1C(C)C)(C[Si](C)(C)C)C[Si](C)(C)C
• 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: 12.561 ± 0.005 Å
• b: 16.625 ± 0.005 Å
• c: 21.744 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4541 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No