Information card for entry 4119509

Structure parameters

• Formula: C53 H72 Fe N4 O
• Calculated formula: C53 H72 Fe N4 O
• SMILES: C1C2c3c(cc4c5C(CCC4)=[N](c4c(cccc4C(C)C)C(C)C)[Fe]4(C[C@H]6CN(C[C@H]6C4)c4ccccc4)([N]=2c2c(cccc2C(C)C)C(C)C)[n]35)CC1.CCOCC
• 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: 10.7412 ± 0.0004 Å
• b: 12.9217 ± 0.0004 Å
• c: 33.2629 ± 0.0011 Å
• α: 90°
• β: 97.19 ± 0.002°
• γ: 90°
• Cell volume: 4580.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0587
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1631
• Weighted residual factors for all reflections included in the refinement: 0.1651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No