Information card for entry 7206996

Structure parameters

• Formula: C35 H32 O14 S4
• Calculated formula: C35 H32 O14 S4
• SMILES: c1(c2cccc1Sc1cccc(c1OCC(=O)O)Sc1c(c(ccc1)Sc1c(c(ccc1)S2)OCC(=O)O)OCC(=O)O)OCC(=O)O.CC(=O)C.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: 10.0799 ± 0.0016 Å
• b: 10.1897 ± 0.0017 Å
• c: 20.368 ± 0.003 Å
• α: 98.999 ± 0.002°
• β: 90.299 ± 0.002°
• γ: 115.445 ± 0.002°
• Cell volume: 1859.7 ± 0.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0595
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No