Information card for entry 4023658

Structure parameters

• Formula: C61 H69.5 Cl F6 N O8.75 P
• Calculated formula: C61 H69.5 Cl F6 N O8.75 P
• 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: 16.892 ± 0.002 Å
• b: 18.79 ± 0.003 Å
• c: 20.982 ± 0.003 Å
• α: 84.719 ± 0.006°
• β: 71.455 ± 0.005°
• γ: 79.903 ± 0.005°
• Cell volume: 6211.8 ± 1.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.1366
• Residual factor for significantly intense reflections: 0.102
• Weighted residual factors for significantly intense reflections: 0.2837
• Weighted residual factors for all reflections included in the refinement: 0.3158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No