Information card for entry 7206992

Structure parameters

• Formula: C56 H84 O18 S4
• Calculated formula: C56 H84 O18 S4
• Title of publication: Invariant water inclusion property of 1,3-alternate p-tert-butylthiacalix[4]arene tetra-methyleneoxycarboxylic acid
• Authors of publication: Li, Yan; Yang, Weiping; Guo, Rong; Chen, Yuanyin; Gong, Shuling
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 4
• Pages of publication: 1455
• a: 10.511 ± 0.0013 Å
• b: 16.749 ± 0.002 Å
• c: 18.137 ± 0.002 Å
• α: 88.538 ± 0.002°
• β: 77.585 ± 0.002°
• γ: 87.949 ± 0.002°
• Cell volume: 3115.8 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1092
• Residual factor for significantly intense reflections: 0.0831
• Weighted residual factors for significantly intense reflections: 0.2157
• Weighted residual factors for all reflections included in the refinement: 0.233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No