Information card for entry 7014358

Structure parameters

• Common name: 1,3-alternate-thiacalix[4]-m-benzocrown-4
• Chemical name: 1,3-alternate-5,11,17,23-Tetra-tert-butyl-25,27-[1,3- bis(oxyethoxy)benzene]-2,8,14,20-tetra-thiacalix[4]arene
• Formula: C50 H58 O6 S4
• Calculated formula: C50 H58 O6 S4
• Title of publication: Different metal-ion-induced dimeric self-assembling cavities based on thiacalix[4]benzocrown-4 isomers.
• Authors of publication: Li, Xiong; Li, Yan; Yang, Wei-Ping; Chen, Yuan-Yin; Gong, Shu-Ling
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 2
• Pages of publication: 367 - 376
• a: 17.1148 ± 0.0007 Å
• b: 22.5558 ± 0.0009 Å
• c: 25.0673 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9676.9 ± 0.7 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1027
• Residual factor for significantly intense reflections: 0.0762
• Weighted residual factors for significantly intense reflections: 0.1493
• Weighted residual factors for all reflections included in the refinement: 0.1598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No