Information card for entry 2217871

Structure parameters

• Chemical name: 25,27-bis[(methoxycarbonyl)methoxy]-26,28-dipropoxycalix[4]arene
• Formula: C40 H44 O8
• Calculated formula: C40 H44 O8
• SMILES: CCCOc1c2cccc1Cc1cccc(c1OCC(=O)OC)Cc1c(c(Cc3c(c(C2)ccc3)OCC(=O)OC)ccc1)OCCC
• Title of publication: Partial cone conformer of 25,27-bis[(methoxycarbonyl)methoxy]-26,28-dipropoxycalix[4]arene
• Authors of publication: Zhang, Guo-Zhi; Zhao, Mei; Zhang, Xiao-Ling; Ma, Jian-Ping; Guo, Dian-Shun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: o712
• a: 9.3007 ± 0.0018 Å
• b: 18.114 ± 0.004 Å
• c: 20.768 ± 0.004 Å
• α: 90°
• β: 101.334 ± 0.003°
• γ: 90°
• Cell volume: 3430.6 ± 1.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0744
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1133
• 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: Yes