Information card for entry 4132933

Structure parameters

• Common name: [Fe(SBPy3)Zn(tpena)](ClO4)6(H2O)3
• Formula: C42 H45 Cl3 Fe N10 O15.5 Zn
• Calculated formula: C42 H45 Cl3 Fe N10 O15.5 Zn
• SMILES: Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].[Zn]12345[O]=C(O[Fe]6789[N](Cc%10[n]9cccc%10)(CC[N]6=Cc6[n]7cccc6)Cc6[n]8cccc6)C[N]5(Cc5[n]3cccc5)CC[N]4(Cc3[n]1cccc3)Cc1[n]2cccc1.O.O
• Title of publication: Photoinduced O₂-Dependent Stepwise Oxidative Deglycination of a Nonheme Iron(III) Complex.
• Authors of publication: Wegeberg, Christina; Fernández-Alvarez, Víctor M; de Aguirre, Adiran; Frandsen, Cathrine; Browne, Wesley R.; Maseras, Feliu; McKenzie, Christine J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 43
• Pages of publication: 14150 - 14160
• a: 13.3863 ± 0.0003 Å
• b: 17.7438 ± 0.0004 Å
• c: 40.7345 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9675.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0819
• Residual factor for significantly intense reflections: 0.0765
• Weighted residual factors for significantly intense reflections: 0.184
• Weighted residual factors for all reflections included in the refinement: 0.1885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No