Information card for entry 1569789

Structure parameters

• Common name: [Zn(H3qp4)](OTf)
• Chemical name: (1-(2,5-dihydroxybenzyl)-8-(2,5-dihydroxybenzylalkoxide)-1,4,8,11-tetraazacyclotetradecane)zinc(II) triflate
• Formula: C25 H35 F3 N4 O7 S Zn
• Calculated formula: C25 H35 F3 N4 O7 S Zn
• SMILES: [Zn]1234[N]5(CCC[NH]3CC[N]2(CCC[NH]4CC5)Cc2cc(O)ccc2O1)Cc1cc(O)ccc1O.FC(S(=O)(=O)[O-])(F)F
• Title of publication: A macrocyclic quinol-containing ligand enables high catalase activity even with a redox-inactive metal at the expense of the ability to mimic superoxide dismutase.
• Authors of publication: Karbalaei, Sana; Franke, Alicja; Oppelt, Julian; Aziz, Tarfi; Jordan, Aubree; Pokkuluri, P. Raj; Schwartz, Dean D.; Ivanović-Burmazović, Ivana; Goldsmith, Christian R.
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 36
• Pages of publication: 9910 - 9922
• a: 9.4279 ± 0.0005 Å
• b: 14.3589 ± 0.0007 Å
• c: 21.7932 ± 0.0009 Å
• α: 90°
• β: 100.919 ± 0.002°
• γ: 90°
• Cell volume: 2896.8 ± 0.2 ų
• Cell temperature: 306 ± 2 K
• Ambient diffraction temperature: 306 ± 2 K
• Number of distinct elements: 7
• 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: 0.0388
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No