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Information card for entry 4036818
Preview
Coordinates | 4036818.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C45 H46 F3 N2 O10 |
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Calculated formula | C45 H46 F3 N2 O10 |
SMILES | O(c1cc2c(OC)cc1Cc1c(N)cc(c(N)c1)Cc1c(OC)[c]c(c(OC)[c]1)Cc1c(OC)cc(c(OC)c1)Cc1cc(OC)c(cc1OC)C2)C.C(C(=O)[O-])(F)(F)F |
Title of publication | A1/A2-Diamino-Substituted Pillar[5]arene-Based Acid-Base-Responsive Host-Guest System. |
Authors of publication | Hu, Wei-Bo; Hu, Wen-Jing; Zhao, Xiao-Li; Liu, Yahu A.; Li, Jiu-Sheng; Jiang, Biao; Wen, Ke |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2016 |
Journal volume | 81 |
Journal issue | 9 |
Pages of publication | 3877 - 3881 |
a | 10.1097 ± 0.0007 Å |
b | 37.046 ± 0.003 Å |
c | 12.8847 ± 0.0009 Å |
α | 90° |
β | 91.85 ± 0.003° |
γ | 90° |
Cell volume | 4823.1 ± 0.6 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 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 | 0.1604 |
Residual factor for significantly intense reflections | 0.1095 |
Weighted residual factors for significantly intense reflections | 0.2936 |
Weighted residual factors for all reflections included in the refinement | 0.3266 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
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/4036818.html
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Users of the data should acknowledge the original authors of the
structural data.