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Information card for entry 7242566
Preview
| Coordinates | 7242566.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | PHZOP |
|---|---|
| Chemical name | 2,8-bis((E)-2-(pyridin-2-yl)vinyl)-5,6,11,12-tetrahydrodibenzo[b,f][1,5]diazocine |
| Formula | C28 H24 N4 |
| Calculated formula | C28 H24 N4 |
| SMILES | c1(ccccn1)/C=C/c1ccc2c(c1)CNc1c(CN2)cc(cc1)/C=C/c1ccccn1 |
| Title of publication | Design, synthesis, and characterization of pyridine-containing organic crystals with different substitution positions using solvothermal method |
| Authors of publication | Wu, Jiasheng; Zou, Jiacheng; Zhuge, Xiangxue; Jia, Zhitai; Lin, Na; Yuan, Chunxue |
| Journal of publication | CrystEngComm |
| Year of publication | 2021 |
| Journal volume | 23 |
| Journal issue | 17 |
| Pages of publication | 3152 - 3159 |
| a | 4.8535 ± 0.0006 Å |
| b | 37.442 ± 0.005 Å |
| c | 11.8808 ± 0.001 Å |
| α | 90° |
| β | 101.043 ± 0.01° |
| γ | 90° |
| Cell volume | 2119.1 ± 0.4 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 3 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0812 |
| Residual factor for significantly intense reflections | 0.0719 |
| Weighted residual factors for significantly intense reflections | 0.1877 |
| Weighted residual factors for all reflections included in the refinement | 0.204 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7242566.cif |
| 264894 | 2021-05-05 | cif/ Updating files of 7242563, 7242564, 7242565, 7242566 Original log message: Adding full bibliography for 7242563--7242566.cif. |
7242566.cif |
| 263468 | 2021-03-31 | cif/ Adding structures of 7242563, 7242564, 7242565, 7242566 via cif-deposit CGI script. |
7242566.cif |
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Users of the data should acknowledge the original authors of the
structural data.