Information card for entry 1550284

Structure parameters

• Formula: C14 H28 B F4 Fe N O3 P2
• Calculated formula: C14 H28 B F4 Fe N O3 P2
• SMILES: [Fe]1([P](C[NH+](C[P]1(CC)CC)C)(CC)CC)(C#[O])(C#[O])C#[O].[B](F)(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: 14.7564 ± 0.0009 Å
• b: 10.0345 ± 0.0007 Å
• c: 15.8101 ± 0.0014 Å
• α: 90°
• β: 117.783 ± 0.002°
• γ: 90°
• Cell volume: 2071.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No