Information card for entry 1562687

Structure parameters

• Formula: C90 H60 Br6 N12 O15
• Calculated formula: C90 H60 Br6 N12 O15
• SMILES: [Br-].[Br-].[Br-].[Br-].[Br-].[Br-].O=C1N2C(=O)c3c4c1ccc1C(=O)N(C(=O)c(c41)cc3)c1c[n+](Cc3cc4C[n+]5cc(N6C(=O)c7c8c(C6=O)ccc6C(=O)N(C(=O)c(c86)cc7)c6c[n+](Cc7cc(C[n+]8cc2ccc8)cc(C[n+]2cc(N8C(=O)c9c%10c(C8=O)ccc8C(=O)N(C(=O)c(c%108)cc9)c8c[n+](Cc(c4)c3)ccc8)ccc2)c7)ccc6)ccc5)ccc1.O.O.O
• Title of publication: A water-soluble naphthalenediimide-containing hexacationic cage.
• Authors of publication: Fang, Shuai; Li, Errui; Zhu, Dingsheng; Wu, Guangcheng; Zhang, Qinhao; Lin, Chuhao; Huang, Feihe; Li, Hao
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 49
• Pages of publication: 6074 - 6077
• a: 14.159 ± 0.007 Å
• b: 23.995 ± 0.013 Å
• c: 14.229 ± 0.007 Å
• α: 90°
• β: 104.068 ± 0.014°
• γ: 90°
• Cell volume: 4689 ± 4 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 169.96 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1844
• Residual factor for significantly intense reflections: 0.087
• Weighted residual factors for significantly intense reflections: 0.2093
• Weighted residual factors for all reflections included in the refinement: 0.2689
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No