Information card for entry 4121065

Structure parameters

• Formula: C156 H167 Br4 N36 Ni8 O12
• Calculated formula: C156 H167 Br4 N36 Ni8 O12
• SMILES: Br[Ni]12[n]3cn4c(c3C)C=[N](Cc3ccc(cc3)OC)[Ni]3564n4c[n](c(c4C=[N]3Cc3ccc(cc3)OC)C)[Ni]3(Br)[n]4cn7c(c4C)C=[N](Cc4ccc(cc4)OC)[Ni]4897n7c[n](c(C)c7C=[N]4Cc4ccc(cc4)OC)[Ni](Br)([n]4cn5c(c4C)C=[N]6Cc4ccc(cc4)OC)[n]4cn5c(c4C)C=[N](Cc4ccc(cc4)OC)[Ni]465(n5c[n]1c(C)c5C=[N]4Cc1ccc(cc1)OC)n1c[n](c(C)c1C=[N]6Cc1ccc(cc1)OC)[Ni](Br)([n]1cn8c(c1C)C=[N]9Cc1ccc(cc1)OC)[n]1cn4c(c1C)C=[N](Cc1ccc(cc1)OC)[Ni]154(n4c[n]2c(C)c4C=[N]1Cc1ccc(cc1)OC)n1c[n]3c(C)c1C=[N]5Cc1ccc(cc1)OC
• 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: 17.7051 ± 0.001 Å
• b: 22.871 ± 0.0013 Å
• c: 23.0215 ± 0.0012 Å
• α: 92.678 ± 0.005°
• β: 90.246 ± 0.004°
• γ: 108.429 ± 0.005°
• Cell volume: 8832.6 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1559
• Residual factor for significantly intense reflections: 0.1146
• Weighted residual factors for significantly intense reflections: 0.3257
• Weighted residual factors for all reflections included in the refinement: 0.3749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No