Information card for entry 4023657

Structure parameters

• Formula: C114 H115 F12 N5 O16 P2
• Calculated formula: C114 H115 F12 N5 O16 P2
• Title of publication: Guest-Dependent Complexation of Triptycene-Based Macrotricyclic Host with Paraquat Derivatives and Secondary Ammonium Salts: A Chemically Controlled Complexation Process
• Authors of publication: Jian-Min Zhao; Qian-Shou Zong; Tao Han; Jun-Feng Xiang; Chuan-Feng Chen
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 6800 - 6806
• a: 20.274 ± 0.003 Å
• b: 20.198 ± 0.003 Å
• c: 29.295 ± 0.005 Å
• α: 90°
• β: 107.146 ± 0.002°
• γ: 90°
• Cell volume: 11464 ± 3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1299
• Residual factor for significantly intense reflections: 0.1033
• Weighted residual factors for significantly intense reflections: 0.2831
• Weighted residual factors for all reflections included in the refinement: 0.3094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No