Information card for entry 4072059

Structure parameters

• Formula: C37 H49 Fe N3 O2
• Calculated formula: C37 H49 Fe N3 O2
• SMILES: [Fe]123([O]=C(O1)C)([N](=C(C)c1[n]2c(ccc1)C(=[N]3c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)C=C
• Title of publication: Carbon−Oxygen Bond Cleavage by Bis(imino)pyridine Iron Compounds: Catalyst Deactivation Pathways and Observation of Acyl C−O Bond Cleavage in Esters
• Authors of publication: Trovitch, Ryan J.; Lobkovsky, Emil; Bouwkamp, Marco W.; Chirik, Paul J.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 23
• Pages of publication: 6264
• a: 10.6786 ± 0.0005 Å
• b: 10.6822 ± 0.0005 Å
• c: 16.6653 ± 0.0007 Å
• α: 74.144 ± 0.002°
• β: 81.909 ± 0.002°
• γ: 66.3 ± 0.002°
• Cell volume: 1673.44 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0549
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No