Information card for entry 2238262

Structure parameters

• Chemical name: 5,11,17,23-Tetra-<i>tert</i>-butyl-25,26,27,28-tetrakis(4-methylsulfanylbenzyloxy)-2,8,14,20-tetrathiacalix[4]arene
• Formula: C72 H80 O4 S8
• Calculated formula: C72 H80 O4 S8
• SMILES: CSc1ccc(cc1)COc1c2Sc3cc(cc(c3OCc3ccc(cc3)SC)Sc3cc(cc(Sc4c(c(Sc1cc(c2)C(C)(C)C)cc(c4)C(C)(C)C)OCc1ccc(cc1)SC)c3OCc1ccc(cc1)SC)C(C)(C)C)C(C)(C)C
• Title of publication: 1,3-Alternate conformer 5,11,17,23-tetra-<i>tert</i>-butyl-25,26,27,28-tetrakis(4-methylsulfanylbenzyloxy)-2,8,14,20-tetrathiacalix[4]arene
• Authors of publication: Gao, Qingsong; Xie, Dexun; An, Delie
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: o1009 - o1010
• a: 15.1863 ± 0.001 Å
• b: 15.5795 ± 0.0011 Å
• c: 16.9774 ± 0.0012 Å
• α: 75.473 ± 0.002°
• β: 85.686 ± 0.002°
• γ: 84.762 ± 0.002°
• Cell volume: 3866.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0917
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1568
• Weighted residual factors for all reflections included in the refinement: 0.1718
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes