Information card for entry 1550286

Structure parameters

• Formula: C15 H28 F3 Fe N O6 P2 S
• Calculated formula: C15 H28 F3 Fe N O6 P2 S
• SMILES: [Fe]1([P](CC)(CC)C[NH+](C[P]1(CC)CC)C)(C#[O])(C#[O])C#[O].S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Anion control of tautomeric equilibria: Fe‒H vs. N‒H influenced by NH⋯F hydrogen bonding
• Authors of publication: Chambers, Geoffrey M.; Johnson, Samantha I.; Raugei, Simone; Bullock, R. Morris
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 9.893 ± 0.003 Å
• b: 10.456 ± 0.004 Å
• c: 12.269 ± 0.004 Å
• α: 98.65 ± 0.011°
• β: 111.652 ± 0.009°
• γ: 95.223 ± 0.011°
• Cell volume: 1151.2 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0679
• Weighted residual factors for all reflections included in the refinement: 0.0723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No