Information card for entry 4117934

Structure parameters

• Formula: C120 H144 N72 Ni14
• Calculated formula: C120 H144 N72 Ni14
• SMILES: c1c2C=[N](C)[Ni]3456[n]2cn1[Ni]12n7cc8C=[N](C)[Ni]9%10%11([n]%12cn(cc%12C=[N]9C)[Ni]9%12n%13cc%14C=[N](C)[Ni]%15%16([n]%17cn1cc%17C=[N]%15C)([n]1cn(cc1C=[N]%16C)[Ni]1%15n%16cc%17C=[N](C)[Ni]%18%19([n]%17c%16)([n]%16cn2cc%16C=[N]%18C)[n]2cn(cc2C=[N]%19C)[Ni]2(n%16cc%17C=[N](C)[Ni]%18%19%20([n]%17c%16)[n]%16cn(cc%16C=[N]%18C)[Ni](n%16cc%17C=[N](C)[Ni]%18%21([n]%22cn(cc%22C=[N]%18C)[Ni](n%18cc%22C=[N](C)[Ni]%23%24([n]%22c%18)([n]%18cn2cc%18C=[N]%23C)[n]2cn1cc2C=[N]%24C)(n1cc2C=[N](C)[Ni]%18%22([n]%23cn%12cc%23C=[N]%18C)([n]%12cn%15cc%12C=[N]%22C)[n]2c1)n1cc(C=[N]%20C)[n]%19c1)([n]%17c%16)[n]1cn9cc1C=[N]%21C)(n1cc(C=[N]5C)[n]3c1)n1cc(C=[N]%11C)[n]%10c1)n1cc(C=[N]6C)[n]4c1)[n]%14c%13)[n]8c7
• Title of publication: A High-Symmetry Coordination Cage from 38- or 62-Component Self-Assembly
• Authors of publication: Xiao-Ping Zhou; Jie Liu; Shun-Ze Zhan; Ju-Rong Yang; Dan Li; Kwan-Ming Ng; Raymond Wai-Yin Sun; Chi-Ming Che
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 8042 - 8045
• a: 16.1343 ± 0.0015 Å
• b: 16.1343 ± 0.0015 Å
• c: 16.1343 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4200 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 207
• Hermann-Mauguin space group symbol: P 4 3 2
• Hall space group symbol: P 4 2 3
• Residual factor for all reflections: 0.1639
• Residual factor for significantly intense reflections: 0.0958
• Weighted residual factors for significantly intense reflections: 0.221
• Weighted residual factors for all reflections included in the refinement: 0.2567
• Goodness-of-fit parameter for all reflections included in the refinement: 0.913
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No