Information card for entry 2015287

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
• Formula: C30 H20 N4 O12 S4
• Calculated formula: C30 H20 N4 O12 S4
• 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: 17.2475 ± 0.0017 Å
• b: 20.415 ± 0.0019 Å
• c: 9.102 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3204.9 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.1145
• Residual factor for significantly intense reflections: 0.0926
• Weighted residual factors for significantly intense reflections: 0.2373
• Weighted residual factors for all reflections included in the refinement: 0.2565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No