Information card for entry 4309673

Structure parameters

• Formula: C39 H31 Fe N6
• Calculated formula: C39 H31 Fe N6
• SMILES: [Fe]12(Nc3ccccc3N1c1ccccc1)(Nc1ccccc1N2c1ccccc1)n1cnc(c1c1ccccc1)c1ccccc1
• 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: 10.4433 ± 0.0003 Å
• b: 17.7647 ± 0.0006 Å
• c: 17.0145 ± 0.0006 Å
• α: 90°
• β: 98.334 ± 0.005°
• γ: 90°
• Cell volume: 3123.23 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for all reflections: 0.1
• Weighted residual factors for significantly intense reflections: 0.0934
• Goodness-of-fit parameter for all reflections: 1.075
• Goodness-of-fit parameter for significantly intense reflections: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No