Information card for entry 2213419

Structure parameters

• Chemical name: 5,11,17,23-tert-butyl-25,27:26,28-bis[oxy(2,8-dioxo-3,7-diazanonamethy lene)oxy]-2,8,14,20-tetrathiacalix[4]arene chloroform disolvate
• Formula: C56 H70 Cl6 N4 O8 S4
• Calculated formula: C56 H70 Cl6 N4 O8 S4
• Title of publication: 1,3-Alternate thiacalix[4]bisazacrown chloroform disolvate
• Authors of publication: Li, Xiong; Gong, Shu-Ling; Liu, Yu-Fang; Zheng, Qin; Chen, Yuan-Yin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2097 - o2098
• a: 21.8177 ± 0.0015 Å
• b: 16.5383 ± 0.0011 Å
• c: 17.799 ± 0.0012 Å
• α: 90°
• β: 105.171 ± 0.001°
• γ: 90°
• Cell volume: 6198.5 ± 0.7 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1697
• Weighted residual factors for all reflections included in the refinement: 0.1775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes