Information card for entry 2016640

Structure parameters

• Chemical name: tetramethyl (5,11,17,23-tetrabromo-2,8,14,20-tetrathiacalix[4]arene-25,26,27,28- tetrayltetraoxy)tetraacetate
• Formula: C36 H28 Br4 O12 S4
• Calculated formula: C36 H28 Br4 O12 S4
• SMILES: COC(=O)COc1c2Sc3cc(Br)cc(c3OCC(=O)OC)Sc3cc(cc(Sc4c(c(Sc1cc(c2)Br)cc(Br)c4)OCC(=O)OC)c3OCC(=O)OC)Br
• Title of publication: 1,3-Alternate and partial cone conformers of tetramethyl (5,11,17,23-tetra-<i>tert</i>-butyl-2,8,14,20-tetrathiacalix[4]arene-25,26,27,28-tetrayltetraoxy)tetraacetate and tetramethyl (5,11,17,23-tetrabromo-2,8,14,20-tetrathiacalix[4]arene-25,26,27,28-tetrayltetraoxy)tetraacetate
• Authors of publication: Xu, Wei-Na; Yuan, Jiu-Mao; Liu, Yang; Ma, Jian-Ping; Guo, Dian-Shun
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o349 - o352
• a: 10.4298 ± 0.0015 Å
• b: 13.96 ± 0.002 Å
• c: 14.701 ± 0.002 Å
• α: 82.296 ± 0.002°
• β: 84.921 ± 0.002°
• γ: 74.872 ± 0.002°
• Cell volume: 2044.4 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes