Information card for entry 7205157

Structure parameters

• Formula: C50 H60 N4 O12 S4
• Calculated formula: C50 H60 N4 O12 S4
• SMILES: c1(c2cc(cc1Sc1c(OCC(=O)NC(=O)N)c(Sc3c(OCC(=O)NC(=O)N)c(Sc4c(c(S2)cc(c4)C(C)(C)C)OCC(=O)O)cc(c3)C(C)(C)C)cc(c1)C(C)(C)C)C(C)(C)C)OCC(=O)O
• Title of publication: Pendant orientation and its influence on the formation of hydrogen-bonded thiacalixarene nanotubes
• Authors of publication: Li, Yan; Yang, Weiping; Chen, Yuanyin; Gong, Shuling
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 1
• Pages of publication: 259
• a: 24.564 ± 0.0007 Å
• b: 20.052 ± 0.0005 Å
• c: 10.7714 ± 0.0003 Å
• α: 90°
• β: 93.394 ± 0.002°
• γ: 90°
• Cell volume: 5296.2 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1201
• Residual factor for significantly intense reflections: 0.092
• Weighted residual factors for significantly intense reflections: 0.2161
• Weighted residual factors for all reflections included in the refinement: 0.2342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No