Information card for entry 7206994

Structure parameters

• Formula: C53 H64 N O14 S4
• Calculated formula: C53 H64 N O14 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: 17.0728 ± 0.0015 Å
• b: 20.25 ± 0.0018 Å
• c: 17.4372 ± 0.0016 Å
• α: 90°
• β: 103.453 ± 0.002°
• γ: 90°
• Cell volume: 5863 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0987
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1348
• Weighted residual factors for all reflections included in the refinement: 0.1466
• Goodness-of-fit parameter for all reflections included in the refinement: 0.888
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No