Information card for entry 7129066

Structure parameters

• Formula: C121 H115 Br2 Cl3 O20
• Calculated formula: C121 H115 Br2 Cl3 O20
• SMILES: BrCCCCCCOc1c2cc(OCC#C)c(Cc3c(OC)cc(c(OCC#C)c3)Cc3cc(OCC#C)c(cc3OC)Cc3c(OC)cc(Cc4cc(OCC#C)c(C2)cc4OC)c(OCC#C)c3)c1.Br/C=C/C=C/CCOc1cc2c(OCC#C)cc1Cc1c(OCC#C)cc(c(OC)c1)Cc1c(OCC#C)cc(Cc3c(OCC#C)cc(c(OC)c3)Cc3c(OCC#C)cc(c(OC)c3)C2)c(OC)c1.ClC(Cl)Cl
• Title of publication: Rim-differentiated Co-pillar[4+1]arenes.
• Authors of publication: Zhao, Jianyi; Yang, Weiwei; Liang, Chuanyun; Gao, Liya; Xu, Jun; Sue, Andrew C.-H.; Zhao, Hongxia
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 85
• Pages of publication: 11193 - 11196
• a: 12.9624 ± 0.0002 Å
• b: 20.2304 ± 0.0002 Å
• c: 23.4932 ± 0.0005 Å
• α: 88.725 ± 0.001°
• β: 77.306 ± 0.002°
• γ: 79.742 ± 0.001°
• Cell volume: 5913.16 ± 0.17 ų
• Cell temperature: 159.99 ± 0.1 K
• Ambient diffraction temperature: 159.99 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1049
• Residual factor for significantly intense reflections: 0.0955
• Weighted residual factors for significantly intense reflections: 0.2614
• Weighted residual factors for all reflections included in the refinement: 0.2698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No