Information card for entry 2238082

Structure parameters

• Chemical name: 3,9,15,34-Tetra-<i>tert</i>-butyl-19,29-dioxa-24-thiahexacyclo[15.13.7.1^7,11^.1^32,36^.0^5,30^.0^13,18^]nonatriaconta-1(30),2,4,7,9,11(39),13,15,17,32,34,36(38)-dodecaene-38,39-diol
• Formula: C52 H70 O4 S
• Calculated formula: C52 H70 O4 S
• SMILES: Oc1c2Cc3cc(cc4c3OCCCCSCCCCOc3c(Cc1cc(c2)C(C)(C)C)cc(cc3Cc1c(c(C4)cc(c1)C(C)(C)C)O)C(C)(C)C)C(C)(C)C
• Title of publication: 5,11,17,23-Tetrakis(1,1-dimethylethyl)-26,28-dihydroxycalix[4]arene-25,27-monothiacrown-3
• Authors of publication: Xie, De-Xun; An, De-Lie
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o690
• a: 10.6222 ± 0.0008 Å
• b: 18.469 ± 0.0014 Å
• c: 24.5375 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4813.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1008
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1713
• Weighted residual factors for all reflections included in the refinement: 0.1914
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes