Information card for entry 1564379

Structure parameters

• Formula: C19 H18 Cl Cu N5 O6
• Calculated formula: C19 H18 Cl Cu N5 O6
• SMILES: [Cu]12([n]3c(N=C4N2C(=Nc2[n]1cccc2)c1ccccc41)cccc3)[OH2].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: 7.881 ± 0.0002 Å
• b: 10.7847 ± 0.0003 Å
• c: 12.077 ± 0.0004 Å
• α: 91.738 ± 0.002°
• β: 105.882 ± 0.002°
• γ: 95.876 ± 0.002°
• Cell volume: 980.28 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 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: 0.0546
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No