Information card for entry 4070868

Structure parameters

• Formula: C50 H63 Fe N3 O2
• Calculated formula: C50 H63 Fe N3 O2
• SMILES: [Fe]12([O]=C(c3ccccc3)c3ccccc3)[N](=C(c3[n]1c(C(=[N]2c1c(cccc1C(C)C)C(C)C)C)ccc3)C)c1c(cccc1C(C)C)C(C)C.O(CC)CC
• Title of publication: Functional Group Tolerance and Substrate Scope in Bis(imino)pyridine Iron Catalyzed Alkene Hydrogenation
• Authors of publication: Trovitch, Ryan J.; Lobkovsky, Emil; Bill, Eckhard; Chirik, Paul J.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 7
• Pages of publication: 1470
• a: 19.8999 ± 0.0012 Å
• b: 11.9582 ± 0.0007 Å
• c: 20.2828 ± 0.0012 Å
• α: 90°
• β: 114.655 ± 0.002°
• γ: 90°
• Cell volume: 4386.6 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0956
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No