Information card for entry 4309675

Structure parameters

• Formula: C24 H19 Cl N4 O4
• Calculated formula: C24 H19 Cl N4 O4
• SMILES: Nc1cc2nc3ccccc3[n+](c2cc1Nc1ccccc1)c1ccccc1.Cl(=O)(=O)(=O)[O-]
• 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: 8.1962 ± 0.0006 Å
• b: 10.7105 ± 0.0009 Å
• c: 13.3665 ± 0.0012 Å
• α: 68.48 ± 0.01°
• β: 73 ± 0.01°
• γ: 85.1 ± 0.01°
• Cell volume: 1043.57 ± 0.18 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: 0.0569
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for all reflections: 0.0956
• Weighted residual factors for significantly intense reflections: 0.086
• Goodness-of-fit parameter for all reflections: 1.04
• Goodness-of-fit parameter for significantly intense reflections: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No