Information card for entry 1505692

Structure parameters

• Formula: C64 H67 N6 O25.5 S4
• Calculated formula: C64 H47 N6 O25.25 S4
• SMILES: S(=O)(=O)([O-])c1cc2c(O)c(c1)Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1O)C2.n1cccc2ccc3ccc[nH+]c3c12.n1cccc2ccc3ccc[nH+]c3c12.n1cccc2ccc3ccc[nH+]c3c12.O.O.O.O.O.O.O.O.O
• Title of publication: The structure and thermodynamics of calix[n]arene complexes with dipyridines and phenanthroline in aqueous solution studied by microcalorimetry and NMR spectroscopy.
• Authors of publication: Liu, Yu; Guo, Dong-Sheng; Zhang, Heng-Yi; Ma, Yu-Hong; Yang, En-Cui
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2006
• Journal volume: 110
• Journal issue: 7
• Pages of publication: 3428 - 3434
• a: 14.257 ± 0.004 Å
• b: 38.099 ± 0.01 Å
• c: 16.146 ± 0.004 Å
• α: 90°
• β: 105.981 ± 0.005°
• γ: 90°
• Cell volume: 8431 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2965
• Residual factor for significantly intense reflections: 0.1654
• Weighted residual factors for significantly intense reflections: 0.3793
• Weighted residual factors for all reflections included in the refinement: 0.4583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.236
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No