Information card for entry 7201133

Structure parameters

• Common name: ((Zn(C12H8N2)2)(Zn(C12H8N2)2(H20)))2 (C56H40O32S8) (H2O)2
• Formula: C152 H112 N16 O36 S8 Zn4
• Calculated formula: C152 H112 N16 O36 S8 Zn4
• SMILES: c12cc(cc(Cc3cc(S(=O)(=O)[O-])cc(Cc4cc(S(=O)(=O)[O-])cc(Cc5cc(S(=O)(=O)O[Zn]67([n]8cccc9ccc%10ccc[n]7c%10c89)([n]7c8c(ccc9ccc[n]6c89)ccc7)[OH2])cc(c5O)Cc5cc(cc(Cc6cc(S(=O)(=O)[O-])cc(Cc7cc(S(=O)(=O)[O-])cc(Cc8cc(S(=O)(=O)O[Zn]9%10([n]%11cccc%12ccc%13ccc[n]9c%13c%11%12)([n]9cccc%11ccc%12ccc[n]%10c%12c9%11)[OH2])cc(C2)c8O)c7O)c6O)c5O)S(=O)(=O)O[Zn]25([n]6cccc7ccc8ccc[n]2c8c67)[n]2cccc6ccc7ccc[n]5c7c26)c4O)c3O)c1O)S(=O)(=O)O[Zn]12([n]3cccc4ccc5ccc[n]1c5c34)[n]1cccc3ccc4ccc[n]2c4c13.O.O
• Title of publication: 1,2,3,4-Alternate double cone conformational extreme in the supramolecular assemblies of p-sulfonatocalix[8]arene
• Authors of publication: Liu, Yabing; Liao, Wuping; Bi, Yanfeng; Wang, Meiyan; Wu, Zhijian; Wang, Xiaofei; Su, Zhongmin; Zhang, Hongjie
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 9
• Pages of publication: 1803
• a: 15.262 ± 0.003 Å
• b: 16.038 ± 0.004 Å
• c: 16.236 ± 0.004 Å
• α: 71.345 ± 0.003°
• β: 67.762 ± 0.002°
• γ: 68.625 ± 0.003°
• Cell volume: 3348.3 ± 1.3 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: 0.0469
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No