Information card for entry 4311020

Structure parameters

• Common name: holne55
• Formula: C42 H59 F3 Fe N3 O3 S
• Calculated formula: C42 H59 F3 Fe N3 O3 S
• SMILES: CC1=CC(C)=[N](c2c(cccc2C(C)C)C(C)C)[Fe](N1c1c(cccc1C(C)C)C(C)C)(Nc1c(cccc1C(C)C)C(C)C)OS(=O)(=O)C(F)(F)F
• 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: 9.9115 ± 0.0006 Å
• b: 12.0208 ± 0.0008 Å
• c: 18.6827 ± 0.0012 Å
• α: 91.716 ± 0.001°
• β: 95.853 ± 0.001°
• γ: 108.13 ± 0.001°
• Cell volume: 2099.9 ± 0.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0976
• 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