Information card for entry 4074148

Structure parameters

• Formula: C43 H47 Fe N3
• Calculated formula: C43 H47 Fe N3
• SMILES: [Fe]1234567[n]8c(C(=[N]1c1c(cccc1C(C)C)C(C)C)c1ccccc1)cccc8C(=N[c]12[c]3([cH]4[cH]5[cH]6[c]71C(C)C)C(C)C)c1ccccc1
• 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: 9.2864 ± 0.0004 Å
• b: 12.4236 ± 0.0008 Å
• c: 15.9816 ± 0.001 Å
• α: 90.425 ± 0.002°
• β: 93.094 ± 0.002°
• γ: 107.684 ± 0.002°
• Cell volume: 1753.57 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No