Information card for entry 1542713

Structure parameters

• Formula: C79 H72 N6 O10
• Calculated formula: C79 H72 N6 O10
• SMILES: O(c1cc2c(OCc3nnn(c3)Cc3c4c(cccc4)cc4c3cccc4)cc1Cc1cc(OC)c(Cc3cc(OC)c(Cc4cc(OC)c(Cc5c(OC)cc(C2)c(OC)c5)cc4OC)cc3OC)cc1OC)Cc1nnn(c1)Cc1c2ccccc2cc2c1cccc2
• Title of publication: Temperature-Responsive Switch Constructed from an Anthracene-Functionalized Pillar[5]arene-Based Host-Guest System.
• Authors of publication: Bi, Jiahai; Zeng, Xiangfei; Tian, Demei; Li, Haibing
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 5
• Pages of publication: 1092
• a: 38.088 ± 0.005 Å
• b: 12.3446 ± 0.0017 Å
• c: 34.909 ± 0.005 Å
• α: 90°
• β: 107.222 ± 0.002°
• γ: 90°
• Cell volume: 15678 ± 4 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1186
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1684
• Weighted residual factors for all reflections included in the refinement: 0.2003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No