Information card for entry 4314776

Structure parameters

• Common name: [Fe(HPClNOL)Cl2]NO3
• Formula: C15 H18 Cl3 Fe N4 O4
• Calculated formula: C15 H18 Cl3 Fe N4 O4
• SMILES: C1c2cccc[n]2[Fe]23([N]1(Cc1cccc[n]21)CC(CCl)[OH]3)(Cl)Cl.N(=O)(=O)[O-]
• Title of publication: An Iron-Based Cytosolic Catalase and Superoxide Dismutase Mimic Complex
• Authors of publication: Adolfo Horn; Gabrieli L. Parrilha; Karen V. Melo; Christiane Fernandes; Manfredo Horner; Lorenzo do C. Visentin; Jullyane A. S. Santos; Monique S. Santos; Elis C.A. Eleutherio; Marcos D. Pereira
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 1274 - 1276
• a: 8.7751 ± 0.0003 Å
• b: 9.0778 ± 0.0004 Å
• c: 24.3869 ± 0.001 Å
• α: 90°
• β: 93.37 ± 0.002°
• γ: 90°
• Cell volume: 1939.27 ± 0.13 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• 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: 0.0437
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No