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Information card for entry 4133781
Preview
| Coordinates | 4133781.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C25 H23 N7 O6.12 |
|---|---|
| Calculated formula | C25 H23 N7 O6 |
| SMILES | [NH+]1c2c3c([NH+]=C(NC3NC=1N)N)ccc2.N1c2c(cccc2C(=O)c2cccc(c12)C(=O)[O-])C(=O)[O-].CO |
| Title of publication | AAAA-DDDD Quadruple H-Bond-Assisted Ionic Interactions: Robust Bis(Guanidinium)/DiCarboxylate Heteroduplexes in Water. |
| Authors of publication | Sun, Yuren; Gu, Jun; Wang, Hongyu; Sessler, Jonathan L.; Thordarson, Pall; Lin, Yue-Jian; Gong, Hegui |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| a | 28.507 ± 0.008 Å |
| b | 8.438 ± 0.002 Å |
| c | 19.622 ± 0.005 Å |
| α | 90° |
| β | 100.864 ± 0.003° |
| γ | 90° |
| Cell volume | 4635 ± 2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1054 |
| Residual factor for significantly intense reflections | 0.0507 |
| Weighted residual factors for significantly intense reflections | 0.1219 |
| Weighted residual factors for all reflections included in the refinement | 0.1446 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.956 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 245126 (current) | 2019-12-14 | cif/ Adding structures of 4133781 via cif-deposit CGI script. |
4133781.cif |
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Users of the data should acknowledge the original authors of the
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