Information card for entry 4036818

Structure parameters

• Formula: C45 H46 F3 N2 O10
• Calculated formula: C45 H46 F3 N2 O10
• SMILES: O(c1cc2c(OC)cc1Cc1c(N)cc(c(N)c1)Cc1c(OC)cc(c(OC)c1)Cc1c(OC)cc(c(OC)c1)Cc1cc(OC)c(cc1OC)C2)C.C(C(=O)[O-])(F)(F)F
• Title of publication: A1/A2-Diamino-Substituted Pillar[5]arene-Based Acid-Base-Responsive Host-Guest System.
• Authors of publication: Hu, Wei-Bo; Hu, Wen-Jing; Zhao, Xiao-Li; Liu, Yahu A.; Li, Jiu-Sheng; Jiang, Biao; Wen, Ke
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 9
• Pages of publication: 3877 - 3881
• a: 10.1097 ± 0.0007 Å
• b: 37.046 ± 0.003 Å
• c: 12.8847 ± 0.0009 Å
• α: 90°
• β: 91.85 ± 0.003°
• γ: 90°
• Cell volume: 4823.1 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1604
• Residual factor for significantly intense reflections: 0.1095
• Weighted residual factors for significantly intense reflections: 0.2936
• Weighted residual factors for all reflections included in the refinement: 0.3266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No