Information card for entry 4028119

Structure parameters

• Formula: C100 H112 Cl2 F12 N2 O20 P2
• Calculated formula: C100 H112 Cl2 F12 N2 O20 P2
• 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: 11.819 ± 0.004 Å
• b: 15.066 ± 0.005 Å
• c: 15.443 ± 0.005 Å
• α: 104.587 ± 0.003°
• β: 98.719 ± 0.003°
• γ: 110.301 ± 0.004°
• Cell volume: 2407.9 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1062
• Residual factor for significantly intense reflections: 0.0845
• Weighted residual factors for significantly intense reflections: 0.1949
• Weighted residual factors for all reflections included in the refinement: 0.2113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No