Information card for entry 7023433

Structure parameters

• Formula: C126 H90 Cu6 N12
• Calculated formula: C126 H90 Cu6 N12
• SMILES: [Cu]1n2[n]3[Cu]n4[n]5[Cu]n6[n]1c(c1ccccc1)c(c6c1ccccc1)Cc1ccc6c(c1)cc(cc6)Cc1c([n]6[Cu]n7[n]([Cu]n8[n]([Cu]n6c1c1ccccc1)c(c1ccccc1)c(Cc1cc6cc(Cc(c4c4ccccc4)c5c4ccccc4)ccc6cc1)c8c1ccccc1)c(c1ccccc1)c(Cc1ccc4ccc(Cc(c2c2ccccc2)c3c2ccccc2)cc4c1)c7c1ccccc1)c1ccccc1
• Title of publication: Trigonal prismatic Cu(i) and Ag(i) pyrazolato nanocage hosts: encapsulation of S8 and hydrocarbon guests.
• Authors of publication: Duan, Peng-Cheng; Wang, Zhao-Yang; Chen, Jing-Huo; Yang, Guang; Raptis, Raphael G.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 42
• Pages of publication: 14951 - 14954
• a: 28.719 ± 0.006 Å
• b: 17.244 ± 0.003 Å
• c: 25.316 ± 0.005 Å
• α: 90°
• β: 110.65 ± 0.03°
• γ: 90°
• Cell volume: 11732 ± 5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0752
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No