Information card for entry 2015285

Structure parameters

• Chemical name: syn-2^2^,4^2^-dihydroxy-1^2^,3^2^-bis(prop-2-enoxy)thiacalix[4]arene
• Formula: C30 H24 O4 S4
• Calculated formula: C30 H24 O4 S4
• SMILES: C=CCOc1c2cccc1Sc1cccc(c1O)Sc1c(c(Sc3c(c(S2)ccc3)O)ccc1)OCC=C
• Title of publication: Unusual conformations of 1,3-dialkoxythiacalix[4]arenes in the solid state
• Authors of publication: Kasyan, Oleg; Thondorf, Iris; Bolte, Michael; Kalchenko, Vitaly; Böhmer, Volker
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o289 - o294
• a: 9.2591 ± 0.0008 Å
• b: 18.5282 ± 0.0013 Å
• c: 16.7729 ± 0.0017 Å
• α: 90°
• β: 104.297 ± 0.007°
• γ: 90°
• Cell volume: 2788.3 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0762
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No