Information card for entry 4111940

Structure parameters

• Formula: C41 H65 Fe N3 Si2
• Calculated formula: C41 H65 Fe N3 Si2
• SMILES: [Fe]12([N](=C(C)c3[n]1c(ccc3)C(=[N]2c1c(cccc1C(C)C)C(C)C)(C)C[Si](C)(C)C)c1c(cccc1C(C)C)C(C)C)C[Si](C)(C)C
• Title of publication: Metal versus Ligand Alkylation in the Reactivity of the (Bis-iminopyridinato)Fe Catalyst
• Authors of publication: Jennifer Scott; Sandro Gambarotta; Ilia Korobkov; Peter H. M. Budzelaar
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 13019 - 13029
• a: 9.61 ± 0.003 Å
• b: 10.865 ± 0.003 Å
• c: 22.115 ± 0.007 Å
• α: 89.135 ± 0.005°
• β: 85.805 ± 0.006°
• γ: 66.61 ± 0.005°
• Cell volume: 2113.4 ± 1.1 ų
• Cell temperature: 208 ± 2 K
• Ambient diffraction temperature: 208 ± 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: 0.1298
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.1272
• Weighted residual factors for all reflections included in the refinement: 0.1443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No