Information card for entry 2017059

Structure parameters

• Chemical name: 5,11,17,23-tetra-<i>tert</i>-butyl-25,27-bis(chloroacetoxy)- 26,28-bis(2-pyridylmethoxy)calix[4]arene
• Formula: C60 H68 Cl2 N2 O6
• Calculated formula: C60 H68 Cl2 N2 O6
• SMILES: ClCC(=O)Oc1c2cc(cc1Cc1cc(cc(c1OCc1ccccn1)Cc1c(c(Cc3c(c(C2)cc(c3)C(C)(C)C)OCc2ccccn2)cc(c1)C(C)(C)C)OC(=O)CCl)C(C)(C)C)C(C)(C)C
• Title of publication: Self-inclusion structure of 5,11,17,23-tetrakis(azidomethyl)-25,26,27,28-tetrahydroxycalix[4]arene, and 5,11,17,23-tetra-<i>tert</i>-butyl-25,27-bis(chloroacetoxy)-26,28-bis(2-pyridylmethoxy)calix[4]arene
• Authors of publication: Zhao, Mei; Zhang, Xin-Yan; Ma, Jian-Ping; Huang, Ru-Qi; Guo, Dian-Shun
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o186 - o190
• a: 19.28 ± 0.003 Å
• b: 21.358 ± 0.004 Å
• c: 27.67 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11394 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.1148
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1637
• Weighted residual factors for all reflections included in the refinement: 0.1921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes