Information card for entry 4339560

Structure parameters

• Formula: C13 H21 Fe N9 O13
• Calculated formula: C13 H21 Fe N9 O13
• SMILES: [Fe]1234([O]=C(N[N]3=C(c3[n]2c(ccc3)C(=[N]4NC(=[O]1)C(=O)N)C)C)C(=O)N)([OH2])[OH2].N(=O)(=O)[O-].N(=O)(=O)[O-].O
• Title of publication: Seven-coordinate iron and manganese complexes with acyclic and rigid pentadentate chelates and their superoxide dismutase activity.
• Authors of publication: Liu, Gao-Feng; Filipović, Milos; Heinemann, Frank W.; Ivanović-Burmazović, Ivana
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 21
• Pages of publication: 8825 - 8835
• a: 8.0028 ± 0.0006 Å
• b: 14.6046 ± 0.0005 Å
• c: 18.226 ± 0.002 Å
• α: 90°
• β: 93.079 ± 0.009°
• γ: 90°
• Cell volume: 2127.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0356
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0629
• Weighted residual factors for all reflections included in the refinement: 0.0671
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No