Information card for entry 4023655

Structure parameters

• Formula: C83.75 H98.5 Cl1.5 F12 N2 O18.5 P2
• Calculated formula: C83.76 H97.52 Cl1.52 F12 N2 O18.5 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: 15.672 ± 0.01 Å
• b: 21.972 ± 0.013 Å
• c: 26.858 ± 0.017 Å
• α: 90°
• β: 102.773 ± 0.007°
• γ: 90°
• Cell volume: 9019 ± 10 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1503
• Residual factor for significantly intense reflections: 0.1305
• Weighted residual factors for significantly intense reflections: 0.3398
• Weighted residual factors for all reflections included in the refinement: 0.3638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.223
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No