Information card for entry 4020045

Structure parameters

• Formula: C102 H129 F24 N7 O24 P4
• Calculated formula: C96 H120 F24 N4 O24 P4
• Title of publication: Synthesis of a Symmetric Cylindrical Bis(crown ether) Host and Its Complexation with Paraquat
• Authors of publication: Huang, Feihe; Zakharov, Lev N.; Rheingold, Arnold L.; Ashraf-Khorassani, Mehdi
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2005
• Journal volume: 70
• Pages of publication: 809 - 813
• a: 14.0015 ± 0.0012 Å
• b: 20.6348 ± 0.0018 Å
• c: 20.0547 ± 0.0018 Å
• α: 90°
• β: 101.645 ± 0.001°
• γ: 90°
• Cell volume: 5674.9 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1428
• Residual factor for significantly intense reflections: 0.1101
• Weighted residual factors for significantly intense reflections: 0.3122
• Weighted residual factors for all reflections included in the refinement: 0.3366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No