Information card for entry 4132110

Structure parameters

• Formula: C37 H57 N6 O17.5 P2
• Calculated formula: C37 H57 N6 O17.5 P2
• SMILES: P(=O)(OP(=O)([O-])O)([O-])O.O=C1N/N=C/c2c3c(c[n+](cc3)Cc3ccc(C[n+]4cc5c(c(C=NNC(=O)CCCCCCC1)ccc5)cc4)cc3)ccc2.O.O.O.O.O.O.O.O.O
• 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: 13.6131 ± 0.0003 Å
• b: 18.1837 ± 0.0004 Å
• c: 19.2192 ± 0.0004 Å
• α: 101.101 ± 0.001°
• β: 110.003 ± 0.001°
• γ: 92.825 ± 0.001°
• Cell volume: 4352.48 ± 0.17 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0988
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1759
• Weighted residual factors for all reflections included in the refinement: 0.2023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No