Information card for entry 4023070

Structure parameters

• Formula: C51 H57 F12 N3 O13 P2
• Calculated formula: C51 H57 F12 N3 O13 P2
• Title of publication: Paraquat Substituent Effect on Complexation with a Dibenzo-24-crown-8-Based Cryptand
• Authors of publication: Jinqiang Zhang; Feihe Huang; Ning Li; Hong Wang; Harry W. Gibson; Peter Gantzel; Arnold L. Rheingold
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 8935 - 8938
• a: 12.4297 ± 0.0012 Å
• b: 14.388 ± 0.0014 Å
• c: 15.8418 ± 0.0015 Å
• α: 95.354 ± 0.002°
• β: 90.6 ± 0.002°
• γ: 108.356 ± 0.002°
• Cell volume: 2674.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.061
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.1282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No