Information card for entry 7124006

Structure parameters

• Formula: C137 H98 B2 Cl2 D2 F48 N4 O8
• Calculated formula: C137 H98 B2 Cl2 D2 F48 N4 O8
• Title of publication: Unexpected Solvent Effect on the Binding of Positively-Charged Macrocycles to Neutral Aromatic Hydrocarbons
• Authors of publication: Wang, Yu-Mei; Yao, Huan; Quan, Mao; Chai, Hongxin; Yang, Liu-Pan; Pan, Ying-Ming; Jiang, Wei
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 13.9528 ± 0.0005 Å
• b: 15.9387 ± 0.0005 Å
• c: 16.2647 ± 0.0006 Å
• α: 75.31 ± 0.002°
• β: 84.666 ± 0.002°
• γ: 67.739 ± 0.002°
• Cell volume: 3238.1 ± 0.2 ų
• Cell temperature: 100.04 K
• Ambient diffraction temperature: 100.04 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1743
• Weighted residual factors for all reflections included in the refinement: 0.1814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No