Information card for entry 7044760

Structure parameters

• Common name: [bis(tBu-DIP)Fe][PF6]2
• Chemical name: bis(2,6-bis[1-(4-tert-butylphenylimino)ethyl]pyridine)iron hexafluorophosphate
• Formula: C60 H74 Cl4 F12 Fe N6 P2
• Calculated formula: C60 H74 Cl4 F12 Fe N6 P2
• Title of publication: Redox Non-Innocent Bis(2,6-diimine-pyridine) Ligand-Iron Complexes as Anolytes for Flow Battery Applications
• Authors of publication: Martins da Silva Almeida Duarte, Gabriel; Braun, Jason D.; Giesbrecht, Patrick Kendall; Herbert, David E.
• Journal of publication: Dalton Transactions
• Year of publication: 2017
• a: 18.5528 ± 0.0007 Å
• b: 15.2508 ± 0.0005 Å
• c: 24.3972 ± 0.0009 Å
• α: 90°
• β: 101.876 ± 0.0013°
• γ: 90°
• Cell volume: 6755.3 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0874
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.177
• Weighted residual factors for all reflections included in the refinement: 0.1967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No