Information card for entry 4121071

Structure parameters

• Formula: C144 H192 N72 Ni14
• Calculated formula: C144 H192 N72 Ni14
• SMILES: Cc1c2C=[N](C)[Ni]3456[n]2cn1[Ni]12n7c(C)c8C=[N](C)[Ni]9%10%11([n]8c7)[N](C)=Cc7n9c[n](c7C)[Ni]78[n]9cn%12c(C=[N](C)[Ni]%13%14%12([n]%12cn2c(C)c%12C=[N]%13C)[N](C)=Cc2n%14c[n](c2C)[Ni]2([n]%12cn6c(C=[N]5C)c%12C)n5c(C)c6C=[N](C)[Ni]%12%13%14([n]6c5)[N](C)=Cc5c(C)[n](cn%125)[Ni]5([n]6c(c(C=[N]3C)n4c6)C)[n]3cn4c(C=[N](C)[Ni]6%124([n]4cn1c(C)c4C=[N]6C)[N](C)=Cc1n%12c[n](c1C)[Ni]1([n]4cn%11c(C=[N]%10C)c4C)n4c(C)c6C=[N](C)[Ni]%10%11([n]6c4)([N](C)=Cc4c(C)[n]8cn%104)[N](C)=Cc4c(C)[n](cn%114)[Ni]([n]4c(c(C=[N]%13C)n%14c4)C)([n]4c(c6C=[N](C)[Ni]8%10([n]%11cn5c(C)c%11C=[N]8C)([N](C)=Cc5c(C)[n]1cn%105)n6c4)C)[n]1c(c4C=[N](C)[Ni]56([n]8cn7c(C)c8C=[N]5C)([N](C)=Cc5c(C)[n]2cn65)n4c1)C)c3C)c9C
• Title of publication: Polyhedral Metal-Imidazolate Cages: Control of Self-Assembly and Cage to Cage Transformation
• Authors of publication: Xiao-Ping Zhou; Yuan Wu; Dan Li
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 16062 - 16065
• a: 16.9957 ± 0.0001 Å
• b: 16.9957 ± 0.0001 Å
• c: 32.7949 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9472.93 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0575
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No