Information card for entry 7241935

Structure parameters

• Formula: C55 H70 O10
• Calculated formula: C55 H70 O10
• SMILES: O(c1c2cc(OCC)c(c1)Cc1cc(OCC)c(cc1OCC)Cc1c(OCC)cc(c(OCC)c1)Cc1cc(OCC)c(cc1OCC)Cc1c(OCC)cc(c(OCC)c1)C2)CC
• Title of publication: Selective complexation and efficient separation of cis/trans-1,2-dichloroethene isomers by a pillar[5]arene
• Authors of publication: Li, Bin; Xu, Kaidi; Wang, Yiliang; Su, Hang; Cui, Lei; Li, Chunju
• Journal of publication: RSC Advances
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 73
• Pages of publication: 45112 - 45115
• a: 12.756 ± 0.0009 Å
• b: 14.7694 ± 0.0011 Å
• c: 15.2714 ± 0.0012 Å
• α: 97.98 ± 0.002°
• β: 111.813 ± 0.002°
• γ: 107.16 ± 0.002°
• Cell volume: 2450.1 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0916
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No