Information card for entry 4036231

Structure parameters

• Formula: C57 H70 N2 O14
• Calculated formula: C57 H68 N2 O14
• Title of publication: Selectivity and Cooperativity in the Binding of Multiple Guests to a Pillar[5]arene-Crown Ether Fused Tricyclic Host.
• Authors of publication: Hu, Wei-Bo; Xie, Chang-Dong; Hu, Wen-Jing; Zhao, Xiao-Li; Liu, Yahu A.; Huo, Ji-Chuan; Li, Jiu-Sheng; Jiang, Biao; Wen, Ke
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 16
• Pages of publication: 7994 - 8000
• a: 16.259 ± 0.002 Å
• b: 17.706 ± 0.003 Å
• c: 37.855 ± 0.006 Å
• α: 90°
• β: 96.191 ± 0.002°
• γ: 90°
• Cell volume: 10834 ± 3 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 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: 0.1684
• Residual factor for significantly intense reflections: 0.0982
• Weighted residual factors for significantly intense reflections: 0.3084
• Weighted residual factors for all reflections included in the refinement: 0.3512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No