Information card for entry 4028114

Structure parameters

• Formula: C80 H98 N2 O20
• Calculated formula: C80 H98 N2 O20
• Title of publication: Complexation of Triptycene-Derived Macrotricyclic Polyether with Paraquat Derivatives, Diquat, and a 2,7-Diazapyrenium Salt: Guest-Induced Conformational Changes of the Host
• Authors of publication: Ying Han; Jing Cao; Peng-Fei Li; Qian-Shou Zong; Jian-Min Zhao; Jia-Bin Guo; Jun-Feng Xiang; Chuan-Feng Chen
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 3235 - 3242
• a: 8.5258 ± 0.0017 Å
• b: 34.215 ± 0.007 Å
• c: 13.071 ± 0.003 Å
• α: 90°
• β: 107.06 ± 0.03°
• γ: 90°
• Cell volume: 3645.2 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1102
• Residual factor for significantly intense reflections: 0.096
• Weighted residual factors for significantly intense reflections: 0.1538
• Weighted residual factors for all reflections included in the refinement: 0.1594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.292
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No