Information card for entry 4121072

Structure parameters

• Formula: C312 H336 N72 Ni14 O24
• Calculated formula: C312 H336 N72 Ni14 O24
• SMILES: c1n2c3c(C)[n]1[Ni]14[n]5cn6c(c5C)C=[N](Cc5ccc(OC)cc5)[Ni]5786n6c[n](c(C)c6C=[N]5Cc5ccc(OC)cc5)[Ni]56[n]9cn%10c(c9C)C=[N](Cc9ccc(OC)cc9)[Ni]9%11%12%10n%10c[n](c(C)c%10C=[N]9Cc9ccc(OC)cc9)[Ni]9%10[n]%13cn%14c(c%13C)C=[N](Cc%13ccc(OC)cc%13)[Ni]%13%15%16%14n%14c[n]([Ni]%17([n]%18cn%19c(c%18C)C=[N](Cc%18ccc(OC)cc%18)[Ni]%182%19([N](=C3)Cc2ccc(OC)cc2)n2c[n](c(c2C=[N]%18Cc2ccc(OC)cc2)C)[Ni]([n]2cn%11c(c2C)C=[N]%12Cc2ccc(OC)cc2)([n]2cn7c(c2C)C=[N]8Cc2ccc(OC)cc2)[n]2cn%15c(c2C)C=[N]%16Cc2ccc(OC)cc2)n2c[n]3c(c2C)C=[N](Cc2ccc(OC)cc2)[Ni]273([n]3cn%10c(C)c3C=[N]2Cc2ccc(OC)cc2)n2c[n](c(C)c2C=[N]7Cc2ccc(OC)cc2)[Ni]([n]2cn3c(c2C)C=[N](Cc2ccc(OC)cc2)[Ni]273([n]3cn5c(C)c3C=[N]2Cc2ccc(OC)cc2)[n]2cn4c(C)c2C=[N]7Cc2ccc(OC)cc2)([n]2cn3c(c2C)C=[N](Cc2ccc(OC)cc2)[Ni]243([n]3cn1c(C)c3C=[N]2Cc1ccc(OC)cc1)[n]1cn%17c(C)c1C=[N]4Cc1ccc(OC)cc1)[n]1cn2c(c1C)C=[N](Cc1ccc(OC)cc1)[Ni]132([n]2cn9c(C)c2C=[N]1Cc1ccc(OC)cc1)[n]1cn6c(C)c1C=[N]3Cc1ccc(OC)cc1)c(C)c%14C=[N]%13Cc1ccc(OC)cc1
• 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: 26.9825 ± 0.0002 Å
• b: 26.9825 ± 0.0002 Å
• c: 24.957 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 18170.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 90
• Hermann-Mauguin space group symbol: P 4 21 2
• Hall space group symbol: P 4ab 2ab
• Residual factor for all reflections: 0.099
• Residual factor for significantly intense reflections: 0.0756
• Weighted residual factors for significantly intense reflections: 0.1899
• Weighted residual factors for all reflections included in the refinement: 0.2058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No