Information card for entry 7206995

Structure parameters

• Formula: C34 H32 O14 S4
• Calculated formula: C34 H32 O14 S4
• SMILES: c1(c2cccc1Sc1c(c(ccc1)Sc1c(c(ccc1)Sc1c(c(ccc1)S2)OCC(=O)O)OCC(=O)O)OCC(=O)O)OCC(=O)O.C(C)O.O
• 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: 10.3369 ± 0.0008 Å
• b: 13.2291 ± 0.001 Å
• c: 13.3387 ± 0.0011 Å
• α: 85.405 ± 0.001°
• β: 79.615 ± 0.001°
• γ: 81.554 ± 0.001°
• Cell volume: 1772 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0772
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.133
• Weighted residual factors for all reflections included in the refinement: 0.1444
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No