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Information card for entry 7116438
Preview
Coordinates | 7116438.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C132 H120 N24 |
---|---|
Calculated formula | C132 H120 N24 |
SMILES | n1c2nc3nc1c1ccc(cc1)C=N[C@@H]1CCCC[C@H]1N=Cc1ccc(c4nc5nc(n4)c4ccc(cc4)C=N[C@H]4[C@H](N=Cc6ccc(c7nc(nc(n7)c7ccc(cc7)C=N[C@H]7[C@H](N=Cc8ccc3cc8)CCCC7)c3ccc(cc3)C=N[C@H]3[C@H](N=Cc7ccc(c8nc(nc(n8)c8ccc(cc8)C=N[C@H]8[C@H](N=Cc9ccc2cc9)CCCC8)c2ccc(cc2)C=N[C@@H]2CCCC[C@H]2N=Cc2ccc5cc2)cc7)CCCC3)cc6)CCCC4)cc1 |
Title of publication | Targeted synthesis of a large triazine-based [4+6] organic molecular cage: structure, porosity and gas separation |
Authors of publication | Huimin Ding; Yihui Yang; Bijian Li; Feng Pan; Guozhu Zhu; Matthias Zeller; Daqiang Yuan; Cheng Wang |
Journal of publication | Chem.Commun. |
Year of publication | 2015 |
Journal volume | 51 |
Pages of publication | 1976 |
a | 23.855 ± 0.005 Å |
b | 26.655 ± 0.005 Å |
c | 27.082 ± 0.005 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 17220 ± 6 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 3 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0798 |
Residual factor for significantly intense reflections | 0.0603 |
Weighted residual factors for significantly intense reflections | 0.1583 |
Weighted residual factors for all reflections included in the refinement | 0.1734 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.958 |
Diffraction radiation wavelength | 0.8 Å |
Diffraction radiation type | synchrotron |
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/7116438.html
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Users of the data should acknowledge the original authors of the
structural data.