Information card for entry 4027050

Structure parameters

• Formula: C76 H82 F12 N2 O14 P2
• Calculated formula: C76 H82 F12 N2 O14 P2
• Title of publication: Synthesis of Triptycene-Derived Macrotricyclic Host Containing Two Dibenzo-[18]-crown-6 Moieties and Its Complexation with Paraquat Derivatives: Li±Ion-Controlled Binding and Release of the Guests in the Complexes
• Authors of publication: Ying Han; Hai-Yan Lu; Qian-Shou Zong; Jia-Bin Guo; Chuan-Feng Chen
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 2422 - 2430
• a: 12.469 ± 0.003 Å
• b: 13.495 ± 0.004 Å
• c: 13.729 ± 0.003 Å
• α: 61.238 ± 0.011°
• β: 64.049 ± 0.013°
• γ: 78.738 ± 0.016°
• Cell volume: 1820.6 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0958
• Residual factor for significantly intense reflections: 0.0806
• Weighted residual factors for significantly intense reflections: 0.2055
• Weighted residual factors for all reflections included in the refinement: 0.2196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No