Information card for entry 1550281

Structure parameters

• Formula: C46 H39 B F24 Fe N O3 P2
• Calculated formula: C46 H39 B F24 Fe N O3 P2
• 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: 12.4386 ± 0.0003 Å
• b: 19.8125 ± 0.0005 Å
• c: 23.4119 ± 0.0006 Å
• α: 67.1494 ± 0.0013°
• β: 86.3179 ± 0.0012°
• γ: 85.5446 ± 0.0012°
• Cell volume: 5297.1 ± 0.2 ų
• Cell temperature: 230 K
• Ambient diffraction temperature: 230 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: 0.0676
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1149
• Weighted residual factors for all reflections included in the refinement: 0.1258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No