Information card for entry 7123697

Structure parameters

• Formula: C51 H47 F18 N8 O7 P3 S
• Calculated formula: C51 H47 F18 N8 O7 P3 S
• Title of publication: A diquat-contained macrocyclic anion acceptor in pure water
• Authors of publication: Lei, Ye; Shen, Libo; Liu, Ji-Ren; Jiao, Tianyu; Zhang, Yang; Zhang, Chi; tong, lu; Hong, Xin; Pan, Yuanjiang; Li, Hao
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 17.4113 ± 0.0005 Å
• b: 33.6611 ± 0.0011 Å
• c: 20.8777 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12236.1 ± 0.6 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 169.99 K
• Number of distinct elements: 7
• Space group number: 63
• Hermann-Mauguin space group symbol: C m c m
• Hall space group symbol: -C 2c 2
• Residual factor for all reflections: 0.2111
• Residual factor for significantly intense reflections: 0.1307
• Weighted residual factors for significantly intense reflections: 0.3618
• Weighted residual factors for all reflections included in the refinement: 0.4193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.318
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No