Information card for entry 4127348

Structure parameters

• Formula: C144 H188 N76 Ni14 O12
• Calculated formula: C144 H188 N76 Ni14 O12
• SMILES: Cc1c2n3[Ni]456(n7c(c([n]([Ni]89n%10c(c%11C=[N](C)[Ni]%12%13%14([N](=Cc%15[n]%12cn([Ni]%12%16n%17c[n]%18[Ni]%19%20([N](=Cc%18c%17C)C)([n]%17c(c(n([Ni]%18%21[n]%22c(c%23n([Ni]%24%25([N](=Cc%26n%25c[n]([Ni]%25([n]%27cn6c(c%27C)C=[N]4C)[n]4cn6c(c4C)C=[N]([Ni]4%276(n6c(c([n]([Ni]%28(n%29c(c%30C=[N](C)[Ni]%31%32([N](=Cc%33[n]%31cn%12c%33C)C)([n]%30c%29)[N](C)=Cc%12c(C)[n]%21cn%32%12)C)[n]%12cn%21c(C=[N]([Ni]%29%30%21(n%21c(c([n]([Ni]([n]1c3)([n]1c(c(C=[N]%13C)n%14c1)C)n1c(c3C=[N](C)[Ni]%13%14([N](=Cc%31[n]%13cn%16c%31C)C)([n]3c1)[N](C)=Cc1c(C)[n]%28cn%141)C)c%21)C)C=[N]%29C)[N](=Cc1n%30c[n]%25c1C)C)C)c%12C)c6)C)C=[N]4C)[N](=Cc1n%27c[n]%18c1C)C)C)c%26C)C)([N](=Cc1n%24c[n]8c1C)C)[N](=C%23)C)c%22)C)c%17)C)C=[N]%19C)[N](C)=Cc1c(C)[n]9cn%201)c%15C)C)[n]%11c%10)C)c7)C)C=[N]5C)[N](=C2)C.[O-]N(=O)=O.[O-]N(=O)=O.[O-]N(=O)=O.N(=O)(=O)[O-]
• Title of publication: Fine-Tuning Apertures of Metal-Organic Cages: Encapsulation of Carbon Dioxide in Solution and Solid State.
• Authors of publication: Zhang, Xiang; Dong, Xia; Lu, Weigang; Luo, Dong; Zhu, Xiao-Wei; Li, Xue; Zhou, Xiao-Ping; Li, Dan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 29
• Pages of publication: 11621 - 11627
• a: 17.0704 ± 0.0003 Å
• b: 17.0704 ± 0.0003 Å
• c: 32.8329 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9567.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 104
• Hermann-Mauguin space group symbol: P 4 n c
• Hall space group symbol: P 4 -2n
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No