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Information card for entry 4028121
Preview
Coordinates | 4028121.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C112 H134 F24 N10 O20 P4 |
---|---|
Calculated formula | C112 H134 F24 N10 O20 P4 |
SMILES | C1OCCOCCOc2c3OCCOCCOCCOCCOc4c(OCCOC1)cc1C5(c6cc7c(OCCOCCOCCOCCOc8cc9C%10(c(c3)c(c2)C(c9cc8OCCOCCOCCOCCO7)(c2c%10cccc2)C)C)cc6C(c1c4)(c1c5cccc1)C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[n+]12ccccc2c2[n+](CC1)cccc2.N#CC.N#CC.N#CC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[n+]12ccccc2c2[n+](CC1)cccc2.N#CC.N#CC.N#CC |
Title of publication | Complexation of Triptycene-Derived Macrotricyclic Polyether with Paraquat Derivatives, Diquat, and a 2,7-Diazapyrenium Salt: Guest-Induced Conformational Changes of the Host |
Authors of publication | Ying Han; Jing Cao; Peng-Fei Li; Qian-Shou Zong; Jian-Min Zhao; Jia-Bin Guo; Jun-Feng Xiang; Chuan-Feng Chen |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2013 |
Journal volume | 78 |
Pages of publication | 3235 - 3242 |
a | 13.4033 ± 0.0011 Å |
b | 15.6426 ± 0.0014 Å |
c | 17.7463 ± 0.0015 Å |
α | 66.405 ± 0.005° |
β | 87.465 ± 0.006° |
γ | 66.34 ± 0.005° |
Cell volume | 3092.9 ± 0.5 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.077 |
Residual factor for significantly intense reflections | 0.0642 |
Weighted residual factors for significantly intense reflections | 0.1668 |
Weighted residual factors for all reflections included in the refinement | 0.1747 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
Diffraction radiation wavelength | 1.54186 Å |
Diffraction radiation type | CuKα |
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/4028121.html
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Users of the data should acknowledge the original authors of the
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