Information card for entry 4036232

Structure parameters

• Formula: C58 H60 Cl3 N2 O13
• Calculated formula: C58 H60 Cl3 N2 O13
• 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: 10.8366 ± 0.0004 Å
• b: 13.7308 ± 0.0005 Å
• c: 19.8398 ± 0.0008 Å
• α: 98.192 ± 0.001°
• β: 94.995 ± 0.001°
• γ: 98.211 ± 0.001°
• Cell volume: 2874.55 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.1382
• Residual factor for significantly intense reflections: 0.0949
• Weighted residual factors for significantly intense reflections: 0.2609
• Weighted residual factors for all reflections included in the refinement: 0.306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No