Information card for entry 7206993

Structure parameters

• Formula: C54 H72 O16 S4
• Calculated formula: C54 H72 O16 S4
• SMILES: c12c(c(cc(c1)C(C)(C)C)Sc1cc(cc(c1OCC(=O)O)Sc1c(c(cc(c1)C(C)(C)C)Sc1cc(cc(c1OCC(=O)O)S2)C(C)(C)C)OCC(=O)O)C(C)(C)C)OCC(=O)O.CC(=O)C.CC(=O)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: 10.501 ± 0.008 Å
• b: 30.32 ± 0.02 Å
• c: 18.838 ± 0.014 Å
• α: 90°
• β: 101.453 ± 0.015°
• γ: 90°
• Cell volume: 5878 ± 7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1585
• Residual factor for significantly intense reflections: 0.1143
• Weighted residual factors for significantly intense reflections: 0.2411
• Weighted residual factors for all reflections included in the refinement: 0.2646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No