Information card for entry 4132111

Structure parameters

• Formula: C40 H44 F12 N8 O3 P2
• Calculated formula: C40 H44 F12 N8 O3 P2
• SMILES: [P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O=C1NN=Cc2cccc3c[n+](Cc4ccc(C[n+]5cc6cccc(C=NNC(=O)CCCCCC1)c6cc5)cc4)ccc23.O.N#CC.N#CC
• Title of publication: Controllable Self-Assembly of Macrocycles in Water for Isolating Aromatic Hydrocarbon Isomers.
• Authors of publication: Wu, Guangcheng; Wang, Cai-Yun; Jiao, Tianyu; Zhu, Huangtianzhi; Huang, Feihe; Li, Hao
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 18
• Pages of publication: 5955 - 5961
• a: 8.8956 ± 0.0002 Å
• b: 11.9078 ± 0.0003 Å
• c: 21.3431 ± 0.0005 Å
• α: 87.772 ± 0.001°
• β: 84.389 ± 0.001°
• γ: 73.354 ± 0.001°
• Cell volume: 2155.55 ± 0.09 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170.01 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: 0.0398
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No