Information card for entry 7150447

Structure parameters

• Formula: C60 H72 O4 S2
• Calculated formula: C60.004 H72 O4 S2
• Title of publication: Synthesis of a tweezer-like bis(arylthiaalkoxy)calix[4]arene as a cation sensor for ion-selective electrodes: an investigation of the influence of neighboring halogen atoms on cation selectivity
• Authors of publication: Zeng, Xianshun; Sun, Hao; Chen, Langxing; Leng, Xuebing; Xu, Fengbo; Li, Qinshan; He, Xiwen; Zhang, Wenqin; Zhang, Zheng-Zhi
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 6
• Pages of publication: 1073 - 1079
• a: 17.511 ± 0.005 Å
• b: 14.597 ± 0.003 Å
• c: 22.804 ± 0.005 Å
• α: 90°
• β: 111.552 ± 0.003°
• γ: 90°
• Cell volume: 5421 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1864
• Residual factor for significantly intense reflections: 0.0842
• Weighted residual factors for significantly intense reflections: 0.2423
• Weighted residual factors for all reflections included in the refinement: 0.3205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No