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Information card for entry 1562687
Preview
Coordinates | 1562687.cif |
---|---|
Original paper (by DOI) | HTML |
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 Å3 |
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1562687.html
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Users of the data should acknowledge the original authors of the
structural data.