Information card for entry 7018783

Structure parameters

• Formula: C64 H72 Cl4 Cu2 N12 O26
• Calculated formula: C64 H72 Cl4 Cu2 N12 O26
• SMILES: N1(CCCC1=[O][Cu]1(Cl)([n]2cc3nc(Oc4c(cccc4C(=O)O)Oc4nc(Oc5c(cccc5O3)C(=O)O)c[n](c4)[Cu]([n]3cc4nc(Oc5c(cccc5C(=O)O)Oc5nc(Oc6c(cccc6O4)C(=O)O)c[n]1c5)c3)([O]=C1N(CCC1)C)(Cl)Cl)c2)Cl)C.N1(C(=O)CCC1)C.O.O.O.N1(C(=O)CCC1)C.O.O.O
• Title of publication: Carboxylic acid functionalized ortho-linked oxacalix[2]benzene[2]pyrazine: synthesis, structure, hydrogen bond and metal directed self-assembly.
• Authors of publication: Kong, Ling-Wei; Ma, Ming-Liang; Wu, Liang-Chun; Zhao, Xiao-Li; Guo, Fang; Jiang, Biao; Wen, Ke
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 18
• Pages of publication: 5625 - 5633
• a: 9.3423 ± 0.0003 Å
• b: 13.8845 ± 0.0004 Å
• c: 15.2876 ± 0.0004 Å
• α: 70.116 ± 0.001°
• β: 85.99 ± 0.004°
• γ: 71.108 ± 0.002°
• Cell volume: 1762.53 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0448
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No