Information card for entry 4077089

Structure parameters

• Chemical name: 2,2,6,6-tetramethyl-3,5-bis(2,6-diisopropylphenylimido)heptyl neopentyl iron(ii)
• Formula: C40 H64 Fe N2
• Calculated formula: C40 H64 Fe N2
• SMILES: [Fe]1(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C(C)(C)C)C(C)(C)C)c1c(cccc1C(C)C)C(C)C)CC(C)(C)C
• Title of publication: Three-Coordinate, 12-Electron Organometallic Complexes of Iron(II) Supported by a Bulky β-Diketiminate Ligand: Synthesis and Insertion of CO To Give Square-Pyramidal Complexes
• Authors of publication: Smith, Jeremy M.; Lachicotte, Rene J.; Holland, Patrick L.
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 22
• Pages of publication: 4808
• a: 9.7226 ± 0.0007 Å
• b: 18.1877 ± 0.0012 Å
• c: 21.7853 ± 0.0015 Å
• α: 90°
• β: 96.771 ± 0.001°
• γ: 90°
• Cell volume: 3825.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.071
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1818
• Weighted residual factors for all reflections included in the refinement: 0.1885
• 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