Information card for entry 4309669

Structure parameters

• Formula: C36 H47 Fe N4 P
• Calculated formula: C36 H47 Fe N4 P
• SMILES: [Fe]12([P](CCCC)(CCCC)CCCC)(Nc3ccccc3N1c1ccccc1)Nc1ccccc1N2c1ccccc1
• 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: 8.7205 ± 0.0006 Å
• b: 18.799 ± 0.001 Å
• c: 20.008 ± 0.002 Å
• α: 99.49 ± 0.01°
• β: 90.83 ± 0.01°
• γ: 91.99 ± 0.01°
• Cell volume: 3232.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0915
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No