Information card for entry 7103422

Structure parameters

• Formula: C136 H165 Cu3 N16 Na O78.5 S8
• Calculated formula: C136 H96 Cu3 N16 Na O78.5 S8
• SMILES: n12ccccc1c1n(cccc1)=[O][Cu]1([O]=n3ccccc3c3ccccn3=[O]1)[O]=2.n12ccccc1c1n(cccc1)=[O][Cu]13([O]=2)([O]=n2c(c4n(cccc4)=[O]1)cccc2)[O]=n1ccccc1c1n(=[O]3)cccc1.[Na+].[O-]c1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)[O-])cc(c1[O-])Cc1cc(S(=O)(=O)[O-])cc(c1[O-])Cc1cc(S(=O)(=O)[O-])cc(c1[O-])C2.S(=O)(=O)([O-])c1cc2Cc3cc(cc(Cc4c(c(Cc5c(c(Cc(c2[O-])c1)cc(c5)S(=O)(=O)[O-])[O-])cc(c4)S(=O)(=O)[O-])[O-])c3[O-])S(=O)(=O)[O-].[Cu]123([O]=n4c(c5n(=[O]1)cccc5)cccc4)([O]=n1ccccc1c1n(=[O]2)cccc1)[O]=n1c(c2ccccn2=[O]3)cccc1.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Constructing channel structures based on the assembly of p-sulfonatocalix[4]arene nanocapsules and [M(bpdo)3]2+ (M=Cu, Zn).
• Authors of publication: Zheng, Guo-li; Li, Yin-Yan; Guo, Hua-Dong; Song, Shu-Yan; Zhang, Hong-Jie
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 40
• Pages of publication: 4918 - 4920
• a: 15.6871 ± 0.0009 Å
• b: 36.518 ± 0.002 Å
• c: 36.658 ± 0.002 Å
• α: 90°
• β: 98.289 ± 0.001°
• γ: 90°
• Cell volume: 20781 ± 2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.242
• Residual factor for significantly intense reflections: 0.1187
• Weighted residual factors for significantly intense reflections: 0.2816
• Weighted residual factors for all reflections included in the refinement: 0.3386
• Goodness-of-fit parameter for all reflections included in the refinement: 0.926
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No