Information card for entry 4111942

Structure parameters

• Formula: C53 H86 Fe Li N3 O4 Si
• Calculated formula: C53 H86 Fe Li N3 O4 Si
• SMILES: [Fe]12(N(C(=C)c3[n]1c(ccc3)C(=C)N2c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)C[Si](C)(C)C.[Li]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O](CC)CC
• 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: 15.998 ± 0.019 Å
• b: 27.61 ± 0.03 Å
• c: 24.9 ± 0.03 Å
• α: 90°
• β: 97.75 ± 0.02°
• γ: 90°
• Cell volume: 10898 ± 2 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 7
• 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: 0.1039
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1518
• Weighted residual factors for all reflections included in the refinement: 0.1685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No