Information card for entry 2230034

Structure parameters

• Chemical name: 5,17-Dibromo-26,28-dihydroxy-25,27-dipropoxy-2,8,14,20-tetrathiacalix[4]arene
• Formula: C30 H26 Br2 O4 S4
• Calculated formula: C30 H26 Br2 O4 S4
• SMILES: Brc1cc2c(c(c1)Sc1cccc(c1OCCC)Sc1cc(Br)cc(c1O)Sc1cccc(c1OCCC)S2)O
• Title of publication: 5,17-Dibromo-26,28-dihydroxy-25,27-dipropoxy-2,8,14,20-tetrathiacalix[4]arene
• Authors of publication: Liu, Ling-Ling; Chen, Lu-Sheng; Ma, Jian-Ping; Guo, Dian-Shun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1110 - o1111
• a: 9.3788 ± 0.0016 Å
• b: 11.712 ± 0.002 Å
• c: 14.768 ± 0.003 Å
• α: 97.904 ± 0.002°
• β: 95.614 ± 0.001°
• γ: 107.738 ± 0.002°
• Cell volume: 1513.5 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0582
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes