Information card for entry 1564378

Structure parameters

• Formula: C56 H41 Cl Cu3 N15 O8
• Calculated formula: C56 H40 Cl Cu3 N15 O8
• SMILES: [Cu]12([n]3c(N=C4N1C(=Nc1[n]2cccc1)c1c4cccc1)cccc3)[O]=C(O[Cu]12N3C(=Nc4[n]1cccc4)c1c(C3=Nc3[n]2cccc3)cccc1)O[Cu]12[n]3c(N=C4N2C(=Nc2[n]1cccc2)c1c4cccc1)cccc3.Cl(=O)(=O)(=O)[O-].OC
• Title of publication: Redox-inactive metal single-site molecular complexes: a new generation of electrocatalysts for oxygen evolution?
• Authors of publication: Benkó, Tímea; Lukács, Dávid; Frey, Krisztina; Németh, Miklós; Móricz, Márta M.; Liu, Dongyu; Kováts, Éva; May, Nóra V.; Vayssieres, Lionel; Li, Mingtao; Pap, József S.
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 19
• Pages of publication: 6411 - 6424
• a: 12.4454 ± 0.0003 Å
• b: 13.2667 ± 0.0004 Å
• c: 16.8433 ± 0.0005 Å
• α: 76.118 ± 0.002°
• β: 87.983 ± 0.002°
• γ: 82.56 ± 0.002°
• Cell volume: 2677.01 ± 0.13 ų
• Cell temperature: 100.02 ± 0.1 K
• Ambient diffraction temperature: 100.02 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No