Information card for entry 7044324

Structure parameters

• Formula: C29 H25 Cl2 Fe N7 O9
• Calculated formula: C29 H25 Cl2 Fe N7 O9
• SMILES: N1(c2cccc3N(c4ccccc4)[N]4=Cc5[n]([Fe]64([n]4c(C=[N]16)cccc4)(OCl(=O)(=O)=O)([n]23)[OH2])cccc5)c1ccccc1.[O-]Cl(=O)(=O)=O
• Title of publication: Design of synthetic superoxide dismutase mimetics: Seven-coordinate water soluble Manganese(II) and Iron(II) complexes and their superoxide dismutase like activity studies
• Authors of publication: Ghosh, Kaushik; Singh, Ovender; Tyagi, Nidhi; Olmstead, Marilyn M.
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 16.2831 ± 0.001 Å
• b: 8.1985 ± 0.0005 Å
• c: 24.479 ± 0.0014 Å
• α: 90°
• β: 101.909 ± 0.003°
• γ: 90°
• Cell volume: 3197.5 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.071
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No