Information card for entry 2234711

Structure parameters

• Chemical name: 5,17-Dibromo-26,28-bis[(methoxycarbonyl)methoxy]-25,27-dipropoxy-2,8,14,20- tetrathiacalix[4]arene
• Formula: C36 H34 Br2 O8 S4
• Calculated formula: C36 H34 Br2 O8 S4
• SMILES: Brc1cc2c(c(c1)Sc1cccc(c1OCCC)Sc1cc(Br)cc(c1OCC(=O)OC)Sc1cccc(c1OCCC)S2)OCC(=O)OC
• Title of publication: 5,17-Dibromo-26,28-bis[(methoxycarbonyl)methoxy]-25,27-dipropoxy-2,8,14,20-tetrathiacalix[4]arene
• Authors of publication: Zhang, Li-Jing; Liu, Ling-Ling; Liu, Qi-Kui; Guo, Dian-Shun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1353 - o1354
• a: 16.024 ± 0.003 Å
• b: 14.808 ± 0.003 Å
• c: 15.872 ± 0.003 Å
• α: 90°
• β: 100.065 ± 0.003°
• γ: 90°
• Cell volume: 3708.2 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0651
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.0909
• 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: No
• Has Fobs: Yes