Information card for entry 4072061

Structure parameters

• Formula: C40 H48 Fe N3 O2
• Calculated formula: C40 H48 Fe N3 O2
• SMILES: [Fe]123([O]=C(O1)c1ccccc1)[N](=C(C)c1[n]2c(ccc1)C(=[N]3c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(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: 11.8995 ± 0.0008 Å
• b: 12.17 ± 0.0007 Å
• c: 14.3484 ± 0.001 Å
• α: 70.793 ± 0.003°
• β: 89.882 ± 0.003°
• γ: 65.349 ± 0.003°
• Cell volume: 1761.1 ± 0.2 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: 0.0773
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No