Information card for entry 4111941

Structure parameters

• Formula: C45 H66 Cl Fe Li N3 O3
• Calculated formula: C45 H66 Cl Fe Li N3 O3
• SMILES: [Fe]12([Cl][Li]([O]3CCCC3)([O]3CCCC3)[O]3CCCC3)[N](=C(C)c3[n]1c(ccc3)C(=C)N2c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)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: 11.574 ± 0.003 Å
• b: 18.331 ± 0.005 Å
• c: 21.787 ± 0.005 Å
• α: 90°
• β: 96.094 ± 0.005°
• γ: 90°
• Cell volume: 4596 ± 2 ų
• Cell temperature: 208 ± 2 K
• Ambient diffraction temperature: 208 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1129
• Residual factor for significantly intense reflections: 0.0783
• Weighted residual factors for significantly intense reflections: 0.154
• Weighted residual factors for all reflections included in the refinement: 0.1686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No