Information card for entry 4133939
| Formula |
C50 H62 N6 O8 |
| Calculated formula |
C50 H62 N6 O8 |
| SMILES |
O(C(=O)c1[nH]c(c2[nH]c(c3[nH+]c4nc(c5[nH]c(c6[nH]c(c(c6CC)CC)C(=O)OCC)c(c5CC)CC)ccc4cc3)c(c2CC)CC)c(c1CC)CC)CC.O=C(O)/C=C\C(=O)[O-] |
| Title of publication |
Self-Assembled Cagelike Receptor That Binds Biologically Relevant Dicarboxylic Acids via Proton-Coupled Anion Recognition. |
| Authors of publication |
Wang, Fei; Sen, Sajal; Chen, Chuang; Bähring, Steffen; Lei, Chuanhu; Duan, Zhiming; Zhang, Zhan; Sessler, Jonathan L.; Jana, Atanu |
| Journal of publication |
Journal of the American Chemical Society |
| Year of publication |
2020 |
| Journal volume |
142 |
| Journal issue |
4 |
| Pages of publication |
1987 - 1994 |
| a |
12.8492 ± 0.0011 Å |
| b |
14.4967 ± 0.0012 Å |
| c |
16.6539 ± 0.0014 Å |
| α |
102.285 ± 0.004° |
| β |
91.716 ± 0.004° |
| γ |
112.279 ± 0.004° |
| Cell volume |
2783.8 ± 0.4 Å3 |
| Cell temperature |
150 ± 2 K |
| Ambient diffraction temperature |
150 ± 2 K |
| Number of distinct elements |
4 |
| Space group number |
2 |
| Hermann-Mauguin space group symbol |
P -1 |
| Hall space group symbol |
-P 1 |
| Residual factor for all reflections |
0.1597 |
| Residual factor for significantly intense reflections |
0.0963 |
| Weighted residual factors for significantly intense reflections |
0.2107 |
| Weighted residual factors for all reflections included in the refinement |
0.2422 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.078 |
| Diffraction radiation wavelength |
1.54178 Å |
| Diffraction radiation type |
CuKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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The link is:
https://www.crystallography.net/4133939.html
