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Information card for entry 7118755
Preview
| Coordinates | 7118755.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H15 Cl N4 O2 |
|---|---|
| Calculated formula | C13 H15 Cl N4 O2 |
| SMILES | O.[Cl-].Oc1ccc(N=Nc2ccc(cc2)C(=[NH2+])N)cc1 |
| Title of publication | Triggering autocatalytic reaction by host-guest interactions. |
| Authors of publication | Sashuk, Volodymyr; Butkiewicz, Helena; Fiałkowski, Marcin; Danylyuk, Oksana |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2016 |
| Journal volume | 52 |
| Journal issue | 22 |
| Pages of publication | 4191 - 4194 |
| a | 7.4885 ± 0.0002 Å |
| b | 10.5846 ± 0.0003 Å |
| c | 17.5033 ± 0.0004 Å |
| α | 90° |
| β | 98.615 ± 0.002° |
| γ | 90° |
| Cell volume | 1371.71 ± 0.06 Å3 |
| Cell temperature | 100.1 ± 0.1 K |
| Ambient diffraction temperature | 100.1 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.0315 |
| Residual factor for significantly intense reflections | 0.0287 |
| Weighted residual factors for significantly intense reflections | 0.079 |
| Weighted residual factors for all reflections included in the refinement | 0.0806 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7118755.cif |
| 201913 | 2017-10-11 | cif/ Updating space group information in entries 4063240, 4063241, 4063242, 7118755. |
7118755.cif |
| 181523 | 2016-04-05 | cif/ Updating files of 7118753, 7118754, 7118755, 7118756 Original log message: Adding full bibliography for 7118753--7118756.cif. |
7118755.cif |
| 176485 | 2016-02-17 | cif/ Adding structures of 7118753, 7118754, 7118755, 7118756 via cif-deposit CGI script. |
7118755.cif |
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Users of the data should acknowledge the original authors of the
structural data.