Information card for entry 7031531

Structure parameters

• Formula: C37 H42 Fe2 N8 O14 S3
• Calculated formula: C37 H42 Fe2 N8 O14 S3
• SMILES: [Fe]1234(O[Fe]567(OS(=O)(=O)O1)[n]1ccccc1C[N]5(Cc1[n]7cccc1)Cc1[n]6cccc1)[n]1ccccc1C[N]2(Cc1[n]3cccc1)Cc1[n]4cccc1.S(=O)(=O)([O-])O.S(=O)(=O)([O-])O.OC
• Title of publication: Mechanism of water oxidation by non-heme iron catalysts when driven with sodium periodate.
• Authors of publication: Parent, Alexander R.; Nakazono, Takashi; Lin, Shu; Utsunomiya, Satoshi; Sakai, Ken
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 33
• Pages of publication: 12501 - 12513
• a: 12.8773 ± 0.001 Å
• b: 24.3493 ± 0.0019 Å
• c: 13.5153 ± 0.001 Å
• α: 90°
• β: 102.513 ± 0.001°
• γ: 90°
• Cell volume: 4137.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0338
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections included in the refinement: 0.0708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No