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Information card for entry 7208858
Preview
| Coordinates | 7208858.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H16 N4 O2 |
|---|---|
| Calculated formula | C19 H16 N4 O2 |
| SMILES | c1nccn1c1ccc(cc1)c1cncnc1.c1(cc(ccc1)O)O |
| Title of publication | Synthesis, structure and luminescence of Co-crystals with hexagonal channels: arranging disposition and π–π interactions |
| Authors of publication | Hou, Gui-Ge; Zhao, Hui-Juan; Sun, Ju-Feng; Lin, Dong; Dai, Xian-Ping; Han, Jing-Tian; Zhao, Hui |
| Journal of publication | CrystEngComm |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 3 |
| Pages of publication | 577 |
| a | 7.599 ± 0.002 Å |
| b | 9.335 ± 0.003 Å |
| c | 23.306 ± 0.007 Å |
| α | 90° |
| β | 97.817 ± 0.005° |
| γ | 90° |
| Cell volume | 1637.9 ± 0.8 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1358 |
| Residual factor for significantly intense reflections | 0.079 |
| Weighted residual factors for significantly intense reflections | 0.1463 |
| Weighted residual factors for all reflections included in the refinement | 0.1699 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.106 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7208858.cif |
| 180419 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/88. |
7208858.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7208858.cif |
| 73531 | 2013-02-20 | cif/ Adding structures of 7208857, 7208858, 7208859, 7208860 via cif-deposit CGI script. |
7208858.cif |
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Users of the data should acknowledge the original authors of the
structural data.