Information card for entry 4117935

Structure parameters

• Formula: C120 H144 N72 Ni14
• Calculated formula: C120 H144 N72 Ni14
• SMILES: C[N]1=Cc2c[n]3cn2[Ni]2451N(C)=Cc1c[n](cn21)[Ni]12[n]6cc7C=N(C)[Ni]89%10(N(C)=Cc%11c[n](cn8%11)[Ni]8%11[n]%12cc%13C=N(C)[Ni]%14%15(n%13c%12)(N(C)=Cc%12c[n](cn%14%12)[Ni]%12([n]%13cc%14C=N(C)[Ni]%16%17%18(N(C)=Cc%19c[n](cn%16%19)[Ni]%163[n]3cc%19C=N(C)[Ni]%20%21%22(n%19c3)N(C)=Cc3c[n](cn%213)[Ni]([n]3cc%19C=N(C)[Ni]%21%23(N(C)=Cc%24c[n]8cn%21%24)(N(C)=Cc8c[n]%12cn%238)n%19c3)([n]3cc8C=N(C)[Ni]%12%19(N(C)=Cc%21c[n]%11cn%12%21)(N(C)=Cc%11c[n](cn%19%11)[Ni]([n]%11cc%12C=N(C)[Ni]%19%21(N(C)=Cc%23c[n]%16cn%19%23)(N(C)=Cc%16c[n]2cn%21%16)n%12c%11)([n]2cc(C=[N]9C)n%10c2)[n]2cc(C=[N]%20C)n%22c2)n8c3)[n]2cc(C=[N]%17C)n%18c2)n%14c%13)[n]2cc(C=[N]4C)n5c2)N(C)=Cc2c[n]1cn%152)n7c6
• 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: 16.2323 ± 0.0005 Å
• b: 16.2323 ± 0.0005 Å
• c: 16.2323 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4277 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1586
• Residual factor for significantly intense reflections: 0.105
• Weighted residual factors for significantly intense reflections: 0.25
• Weighted residual factors for all reflections included in the refinement: 0.2838
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No