Information card for entry 4311025

Structure parameters

• Common name: holne59
• Formula: C34 H50 F3 Fe N2 O4 S
• Calculated formula: C34 H50 F3 Fe N2 O4 S
• SMILES: CC1=CC(C)=[N](c2c(cccc2C(C)C)C(C)C)[Fe](N1c1c(cccc1C(C)C)C(C)C)(OC(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: 10.7526 ± 0.0007 Å
• b: 31.146 ± 0.002 Å
• c: 12.1488 ± 0.0008 Å
• α: 90°
• β: 115.481 ± 0.001°
• γ: 90°
• Cell volume: 3672.9 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0877
• Residual factor for significantly intense reflections: 0.0682
• Weighted residual factors for significantly intense reflections: 0.1487
• Weighted residual factors for all reflections included in the refinement: 0.1579
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No