Information card for entry 1550283

Structure parameters

• Formula: C38 H28 B F20 Fe N O3 P2
• Calculated formula: C38 H28 B F20 Fe N O3 P2
• SMILES: [FeH]1([P](CN(C[P]1(CC)CC)C)(CC)CC)(C#[O])(C#[O])C#[O].Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• 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: 10.343 ± 0.002 Å
• b: 23.935 ± 0.008 Å
• c: 16.484 ± 0.003 Å
• α: 90°
• β: 96.014 ± 0.006°
• γ: 90°
• Cell volume: 4058.3 ± 1.7 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 8
• 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: 0.0665
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No