Information card for entry 4074149

Structure parameters

• Formula: C43 H47 Fe N7
• Calculated formula: C43 H47 Fe N7
• SMILES: [Fe]12([N](=C(c3[n]1c(ccc3)C(=[N]2c1c(cccc1C(C)C)C(C)C)c1ccccc1)c1ccccc1)c1c(cccc1C(C)C)C(C)C)([N]#N)[N]#N
• Title of publication: Arene Coordination in Bis(imino)pyridine Iron Complexes: Identification of Catalyst Deactivation Pathways in Iron-Catalyzed Hydrogenation and Hydrosilation
• Authors of publication: Archer, Andrew M.; Bouwkamp, Marco W.; Cortez, Maria-Patricia; Lobkovsky, Emil; Chirik, Paul J.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 18
• Pages of publication: 4269
• a: 11.6996 ± 0.0018 Å
• b: 13.064 ± 0.0019 Å
• c: 25.007 ± 0.004 Å
• α: 90°
• β: 98.013 ± 0.004°
• γ: 90°
• Cell volume: 3784.8 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.1361
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No