Information card for entry 7108036

Structure parameters

• Formula: C100 H81 Cl14 Fe4 N16 O2 Zn
• Calculated formula: C99 H81 Cl13 Fe4 N16 O2 Zn
• SMILES: [Zn]123(n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4cc5)c1ccccc1n1nnc(c1)[c]14[cH]5[Fe]789%10%11%121([cH]4[cH]7[cH]58)[cH]1[cH]%10[cH]%11[cH]%12[cH]91)cc2)c1ccccc1n1nnc(c1)[c]12[cH]4[Fe]5789%10%111([cH]2[cH]5[cH]47)[cH]1[cH]%11[cH]%10[cH]9[cH]81)cc3)c1ccccc1n1nnc(c1)[c]12[cH]3[Fe]45789%101([cH]3[cH]4[cH]25)[cH]1[cH]7[cH]8[cH]9[cH]%101)cc6)c1ccccc1n1nnc(c1)[c]12[cH]3[Fe]4567891([cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91)[OH]C.O.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl
• Title of publication: Selective four electron reduction of O2 by an iron porphyrin electrocatalyst under fast and slow electron fluxes
• Authors of publication: Samanta, Subhra; Sengupta, Kushal; Mittra, Kaustuv; Bandyopadhay, Sabyasachi; Dey, Abhishek
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 7631
• a: 14.693 ± 0.002 Å
• b: 47.081 ± 0.008 Å
• c: 14.939 ± 0.002 Å
• α: 90°
• β: 90.83 ± 0.004°
• γ: 90°
• Cell volume: 10333 ± 3 ų
• Cell temperature: 393 ± 2 K
• Ambient diffraction temperature: 393 ± 2 K
• Number of distinct elements: 7
• 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: 0.1189
• Residual factor for significantly intense reflections: 0.0987
• Weighted residual factors for significantly intense reflections: 0.2439
• Weighted residual factors for all reflections included in the refinement: 0.2606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No