Information card for entry 4132112

Structure parameters

• Formula: C34 H32 Cl2 N6 O2
• Calculated formula: C34 H32 Cl2 N6 O2
• SMILES: [Cl-].c12c3/C=N/NC(=O)CCCCC(=O)NN=Cc4c5c(ccc4)c[n+](cc5)Cc4ccc(C[n+](cc1ccc3)cc2)cc4.[Cl-]
• 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: 44.7259 ± 0.0013 Å
• b: 26.8344 ± 0.0009 Å
• c: 13.927 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 16715.1 ± 0.9 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1465
• Residual factor for significantly intense reflections: 0.0923
• Weighted residual factors for significantly intense reflections: 0.2626
• Weighted residual factors for all reflections included in the refinement: 0.3074
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No