Information card for entry 2015286

Structure parameters

• Chemical name: syn-2^2^,4^2^-dihydroxy-1^5^,2^5^,3^5^,4^5^-tetranitro-1^2^,3^2^- bis(prop-2-enoxy)thiacalix[4]arene acetone disolvate
• Formula: C36 H32 N4 O14 S4
• Calculated formula: C36 H32 N4 O14 S4
• SMILES: C(=O)(C)C.S1c2c(c(Sc3c(c(Sc4c(c(Sc5c(c1cc(c5)N(=O)=O)O)cc(c4)N(=O)=O)OCC=C)cc(c3)N(=O)=O)O)cc(c2)N(=O)=O)OCC=C.C(=O)(C)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: 8.876 ± 0.0003 Å
• b: 17.31 ± 0.0005 Å
• c: 26.0798 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4007 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No