Information card for entry 4311027

Structure parameters

• Common name: holne21
• Formula: C44 H67 Cl Fe Li N3 O2
• Calculated formula: C44 H67 Cl Fe Li N3 O2
• SMILES: [Fe]12(N(c3c(C(C)C)cccc3C(C)C)C(=CC(=[N]1c1c(C(C)C)cccc1C(C)C)C)C)[NH](c1ccc(C)cc1)[Li]([Cl]2)([O](CC)CC)[O]1CCCC1
• Title of publication: Low-Coordinate Iron(II) Amido Complexes of β-Diketiminates: Synthesis, Structure, and Reactivity
• Authors of publication: Nathan A. Eckert; Jeremy M. Smith; Rene J. Lachicotte; Patrick L. Holland
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 3306 - 3321
• a: 13.564 ± 0.001 Å
• b: 16.045 ± 0.0012 Å
• c: 20.4062 ± 0.0015 Å
• α: 90°
• β: 95.597 ± 0.01°
• γ: 90°
• Cell volume: 4419.9 ± 0.6 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1763
• Residual factor for significantly intense reflections: 0.1678
• Weighted residual factors for significantly intense reflections: 0.288
• Weighted residual factors for all reflections included in the refinement: 0.291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.515
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No