Information card for entry 4309672

Structure parameters

• Formula: C31 H31 Fe N5
• Calculated formula: C31 H31 Fe N5
• SMILES: [Fe]12(Nc3ccccc3N1c1ccccc1)(Nc1ccccc1N2c1ccccc1)C#[N]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: 9.7055 ± 0.0003 Å
• b: 10.1735 ± 0.0003 Å
• c: 13.8527 ± 0.0006 Å
• α: 85.01 ± 0.01°
• β: 71.42 ± 0.01°
• γ: 75.98 ± 0.01°
• Cell volume: 1257.82 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0636
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for all reflections: 0.1426
• Weighted residual factors for significantly intense reflections: 0.139
• Goodness-of-fit parameter for all reflections: 1.047
• Goodness-of-fit parameter for significantly intense reflections: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No