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Information card for entry 4036230
Preview
Coordinates | 4036230.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C114 H134 F12 N2 O26 P2 |
---|---|
Calculated formula | C114 H134 F12 N2 O26 P2 |
SMILES | COc1cc2Cc3cc(OC)c(cc3OC)Cc3cc(OC)c(Cc4cc(OC)c(Cc5cc6OCCOCCOCCOCCOc7cc8Cc9cc(OC)c(cc9OC)Cc9cc(OC)c(cc9OC)Cc9cc(OC)c(Cc%10cc(OC)c(Cc7cc8OCCOCCOCCOCCOc5cc6Cc1cc2OC)cc%10OC)cc9OC)cc4OC)cc3OC.[F-][P](F)(F)(F)(F)F.C[n+]1ccc(cc1)c1cc[n+](C)cc1.[F-][P](F)(F)(F)(F)F |
Title of publication | Selectivity and Cooperativity in the Binding of Multiple Guests to a Pillar[5]arene-Crown Ether Fused Tricyclic Host. |
Authors of publication | Hu, Wei-Bo; Xie, Chang-Dong; Hu, Wen-Jing; Zhao, Xiao-Li; Liu, Yahu A.; Huo, Ji-Chuan; Li, Jiu-Sheng; Jiang, Biao; Wen, Ke |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2015 |
Journal volume | 80 |
Journal issue | 16 |
Pages of publication | 7994 - 8000 |
a | 12.6946 ± 0.0008 Å |
b | 30.8143 ± 0.0019 Å |
c | 18.2906 ± 0.0011 Å |
α | 90° |
β | 93.275 ± 0.002° |
γ | 90° |
Cell volume | 7143.1 ± 0.8 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.1489 |
Residual factor for significantly intense reflections | 0.0998 |
Weighted residual factors for significantly intense reflections | 0.2943 |
Weighted residual factors for all reflections included in the refinement | 0.3235 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
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/4036230.html
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Users of the data should acknowledge the original authors of the
structural data.