Information card for entry 4515225

Structure parameters

• Formula: C30 H30 Cu6 N12 O0 S6
• Calculated formula: C30 H30 Cu6 N12 S6
• SMILES: [Cu]123[Cu]456[Cu]7([S]1c1[n]6ccc(n1)C)[S]1[Cu]689[Cu]([S]([Cu]6([S]4c4[n]3c(C)ccn4)[n]3c([S]28)ccnc3C)c2[n]9ccc(n2)C)([S]5c2[n]7c(ccn2)C)[n]2c1nccc2C
• Title of publication: Zn‒H+ Battery, Versatile Energy Conversion Equipment for Electricity Generation and H2 Production Simultaneously
• Authors of publication: Wang, XiaoXuan; Xu, XinXin; Liu, Ning; Shi, Fa-Nian; Shi, GuiMei
• Journal of publication: ACS Sustainable Chemistry & Engineering
• Year of publication: 2019
• Journal volume: 7
• Journal issue: 12
• Pages of publication: 10979
• a: 18.5028 ± 0.0007 Å
• b: 11.5294 ± 0.0005 Å
• c: 20.0879 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4285.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.078
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1925
• Weighted residual factors for all reflections included in the refinement: 0.2012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.426
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No