Information card for entry 4311026

Structure parameters

• Common name: holne57
• Formula: C47 H68.5 Fe N3.5
• Calculated formula: C47 H68.5 Fe N3.5
• SMILES: [Fe]1(N(c2c(cccc2C(C)C)C(C)C)C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)Nc1c(cccc1C(C)C)C(C)C
• 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: 44.079 ± 0.003 Å
• b: 14.9748 ± 0.0009 Å
• c: 27.2296 ± 0.0016 Å
• α: 90°
• β: 106.984 ± 0.001°
• γ: 90°
• Cell volume: 17189.7 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No