Information card for entry 4311021

Structure parameters

• Common name: holne25
• Formula: C49 H79 Fe N3 O2
• Calculated formula: C45 H67 Fe N3 O
• SMILES: [Fe]1(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)(Nc1c(cccc1C(C)C)C(C)C)[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: 10.681 ± 0.002 Å
• b: 21.222 ± 0.005 Å
• c: 18.542 ± 0.004 Å
• α: 90°
• β: 99.469 ± 0.004°
• γ: 90°
• Cell volume: 4145.7 ± 1.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1553
• Residual factor for significantly intense reflections: 0.1155
• Weighted residual factors for significantly intense reflections: 0.1711
• Weighted residual factors for all reflections included in the refinement: 0.1836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.302
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No