Information card for entry 4309670

Structure parameters

• Formula: C36 H47 F6 Fe N4 P2
• Calculated formula: C36 H47 F6 Fe N4 P2
• SMILES: [Fe]12([P](CCCC)(CCCC)CCCC)(Nc3ccccc3N1c1ccccc1)Nc1ccccc1N2c1ccccc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Molecular and Electronic Structure of Five-Coordinate Complexes of Iron(II/III) Containingo-Diiminobenzosemiquinonate(1-) π Radical Ligands
• Authors of publication: Krzysztof Chłopek; Eckhard Bill; Thomas Weyhermüller; Karl Wieghardt
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 7087 - 7098
• a: 11.5157 ± 0.0003 Å
• b: 19.7687 ± 0.0003 Å
• c: 16.9228 ± 0.0003 Å
• α: 90°
• β: 106.98 ± 0.01°
• γ: 90°
• Cell volume: 3684.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0495
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for all reflections: 0.0831
• Weighted residual factors for significantly intense reflections: 0.077
• Goodness-of-fit parameter for all reflections: 1.024
• Goodness-of-fit parameter for significantly intense reflections: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No