Information card for entry 2012834

Structure parameters

• Chemical name: 5,11,17,23-Tetra-tert-butyl-25,26,27,28-tetrakis(2-cyanobenzyloxy)-2,8,14,20- tetrathiacalix[4]arene–dichloromethane (1/2)
• Formula: C74 H72 Cl4 N4 O4 S4
• Calculated formula: C74 H72 Cl4 N4 O4 S4
• SMILES: N#Cc1ccccc1COc1c2cc(cc1Sc1cc(cc(c1OCc1ccccc1C#N)Sc1c(c(Sc3c(c(S2)cc(c3)C(C)(C)C)OCc2ccccc2C#N)cc(c1)C(C)(C)C)OCc1ccccc1C#N)C(C)(C)C)C(C)(C)C.ClCCl.ClCCl
• Title of publication: 5,11,17,23-Tetra-<i>tert</i>-butyl-25,26,27,28-tetrakis(2-cyanobenzyloxy)-2,8,14,20-tetrathiacalix[4]arene–dichloromethane (1/2)
• Authors of publication: Dong,Shujing; Zhu,Wenxiang; Yuan, Daqiang; Yan, Xi
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 7
• Pages of publication: o376 - o377
• a: 13.768 ± 0.004 Å
• b: 17.021 ± 0.005 Å
• c: 15.543 ± 0.004 Å
• α: 90°
• β: 105.424 ± 0.005°
• γ: 90°
• Cell volume: 3511.2 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1048
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1525
• Weighted residual factors for all reflections included in the refinement: 0.1864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes