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Information card for entry 1555657
Preview
Coordinates | 1555657.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C90 H188 Cd1.5 Cl4 N60 O79 |
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Calculated formula | C90 H90 Cd1.572 Cl4 N60 O32 |
SMILES | C12=[O][Cd]34([O]=C5N6CN2C2C7N1CN1C(=O)N8CN9C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C(=O)N%16CN%17C(=O)N%18CN%19C(=O)N%20CN%21C(=O)N%22CN%23C(=O)N%24CN%25C(=O)N%26CN%27C(=O)N%28CN%29C(=O)N%30CN%31C(=O)N%32CN5C5C6N6CN2C(=O)N7CN2C1C8N(CN1C9C%10N(CN7C%11C%12N(CN8C%13C%14N(CN9C%15C%16N(CN%10C%17C%18N(CN%11C%19C%20N(CN%12C%21C%22N(CN%13C%23C%24N(CN%14C%25C%26N(CN%15C%27C%28N(CN%16C%29C%30N(C%16=O)CN%16C(=O)N(C%32C%31%16)CN5C6=O)C%15=O)C%14=O)C%13=O)C%12=O)C%11=O)C%10=O)C9=[O]4)C8=[O]3)C7=O)C1=O)C2=O)([OH2])[OH2].[Cd](Cl)(Cl)([Cl-])[Cl-] |
Title of publication | Twisted Cucurbit[n]urils. |
Authors of publication | Li, Qing; Qiu, Sheng-Chao; Zhang, Jing; Chen, Kai; Huang, Ying; Xiao, Xin; Zhang, Yingjie; Li, Feng; Zhang, Yun-Qian; Xue, Sai-Feng; Zhu, Qian-Jiang; Tao, Zhu; Lindoy, Leonard F.; Wei, Gang |
Journal of publication | Organic letters |
Year of publication | 2016 |
Journal volume | 18 |
Journal issue | 16 |
Pages of publication | 4020 - 4023 |
a | 19.793 ± 0.004 Å |
b | 22.357 ± 0.005 Å |
c | 32.252 ± 0.007 Å |
α | 90° |
β | 92.9 ± 0.03° |
γ | 90° |
Cell volume | 14254 ± 5 Å3 |
Cell temperature | 100 ± 0.2 K |
Ambient diffraction temperature | 100 ± 0.2 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.1276 |
Residual factor for significantly intense reflections | 0.0929 |
Weighted residual factors for significantly intense reflections | 0.2599 |
Weighted residual factors for all reflections included in the refinement | 0.2824 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | silicondoublecrystalmonochromatedsynchrotron |
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/1555657.html
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Users of the data should acknowledge the original authors of the
structural data.