Information card for entry 7108819

Structure parameters

• Formula: C57 H70 Br4 O10
• Calculated formula: C57 H70 Br4 O10
• SMILES: BrCCCCOc1c2Cc3cc(OC)c(Cc4cc(OC)c(Cc5cc(OCCCCBr)c(Cc6cc(OC)c(Cc(c1)c(OCCCCBr)c2)cc6OC)cc5OCCCCBr)cc4OC)cc3OC
• Title of publication: Two 2 : 3 copillar[5]arene constitutional isomers: syntheses, crystal structures and host-guest complexation of their derivatives with dicarboxylic acid sodium salts in water
• Authors of publication: Peifa Wei; Xuzhou Yan; Jinying Li; Yingjie Ma; Feihe Huang
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2013
• Journal volume: 49
• Journal issue: 11
• Pages of publication: 1070 - 1072
• a: 11.9824 ± 0.001 Å
• b: 15.2216 ± 0.0009 Å
• c: 16.9837 ± 0.0012 Å
• α: 78.725 ± 0.006°
• β: 79.801 ± 0.007°
• γ: 89.345 ± 0.006°
• Cell volume: 2989 ± 0.4 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1665
• Residual factor for significantly intense reflections: 0.1494
• Weighted residual factors for significantly intense reflections: 0.3923
• Weighted residual factors for all reflections included in the refinement: 0.4189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.63
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No