Information card for entry 1551866

Structure parameters

• Formula: C40 H39 Cu3 N8 O16.5
• Calculated formula: C40 H39 Cu3 N8 O16.5
• SMILES: [Cu]12(OC(=O)c3[n]2c(ccc3)C(=O)O1)[O]=C1O[Cu]23(OC(=O)c4[n]3c(ccc4)C(=O)O2)[n]2c1cccc2C(=O)O[Cu]12([N]34CC[NH+](CC3)CC4)OC(=O)c3[n]2c(ccc3)C(O1)=[O][Cu]12(OC(=O)c3[n]2c(ccc3)C(=O)O1)[O]=C1O[Cu]23(OC(=O)c4[n]3c(ccc4)C(=O)O2)[n]2c1cccc2C(=O)O[Cu]12([N]34CC[NH+](CC3)CC4)OC(=O)c3[n]2c(ccc3)C(O1)=O.[NH+]12CCN(CC1)CC2.O.[NH+]12CCN(CC1)CC2
• Title of publication: Copper Coordination Polymer Electrocatalyst for Strong Hydrogen Evolution Reaction Activity in Neutral Medium: Influence of Coordination Environment and Network Structure
• Authors of publication: Muthukumar, P.; Moon, Dohyun; Anthony, Philip Philip
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2019
• a: 16.471 ± 0.003 Å
• b: 13.801 ± 0.003 Å
• c: 18.659 ± 0.004 Å
• α: 90°
• β: 91.86 ± 0.03°
• γ: 90°
• Cell volume: 4239.3 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0649
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1653
• Weighted residual factors for all reflections included in the refinement: 0.1736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.6 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No