Information card for entry 2224315

Structure parameters

• Chemical name: 5,11,17,23-Tetra-<i>tert</i>-butyl-25,26,27,28-tetrapropynyloxy-2,8,14,20- tetrathiacalix[4]arene
• Formula: C52 H56 O4 S4
• Calculated formula: C52 H56 O4 S4
• SMILES: C#CCOc1c2Sc3cc(cc(c3OCC#C)Sc3cc(cc(Sc4c(c(Sc1cc(c2)C(C)(C)C)cc(c4)C(C)(C)C)OCC#C)c3OCC#C)C(C)(C)C)C(C)(C)C
• Title of publication: 5,11,17,23-Tetra-<i>tert</i>-butyl-25,26,27,28-tetrapropynyloxy-2,8,14,20-tetrathiacalix[4]arene
• Authors of publication: Li, Xiong; Han, Hong-Wei; Meng, Xiang-Gao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3007
• a: 13.5662 ± 0.0011 Å
• b: 19.1815 ± 0.0016 Å
• c: 18.1595 ± 0.0015 Å
• α: 90°
• β: 90.398 ± 0.001°
• γ: 90°
• Cell volume: 4725.4 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mokα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes