Information card for entry 7014357

Structure parameters

• Chemical name: 1,3-alternate-5,11,17,23-Tetra-tert-butyl-25,27-[1,2- bis(oxyethoxy)benzene]-2,8,14,20-tetra-thiacalix[4]arene
• Formula: C52 H62 Cl4 O6 S4
• Calculated formula: C52 H62 Cl4 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: 14.0598 ± 0.0011 Å
• b: 14.4713 ± 0.0011 Å
• c: 16.981 ± 0.0013 Å
• α: 76.995 ± 0.002°
• β: 69.653 ± 0.002°
• γ: 87.282 ± 0.002°
• Cell volume: 3154.5 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.1084
• Residual factor for significantly intense reflections: 0.0823
• Weighted residual factors for significantly intense reflections: 0.2395
• Weighted residual factors for all reflections included in the refinement: 0.2623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No