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Information card for entry 7230680
Preview
| Coordinates | 7230680.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H17 Cl N4 O |
|---|---|
| Calculated formula | C17 H17 Cl N4 O |
| Title of publication | Choice of hydrogen bonds or halogen bonds by 2-halogenated 5-morpholinomethylphenyl triazolo[1,5-a]pyridine |
| Authors of publication | Li, Changfu; Chai, Yingying; Zhou, Xinglong; Shen, Zhen; Ma, Beibei; Chen, Bojiang; Huang, Ridong; Chen, Hai; Li, Weimin; He, Yang |
| Journal of publication | CrystEngComm |
| Year of publication | 2018 |
| Journal volume | 20 |
| Journal issue | 22 |
| Pages of publication | 3006 |
| a | 10.049 ± 0.002 Å |
| b | 13.677 ± 0.003 Å |
| c | 25.211 ± 0.005 Å |
| α | 97.626 ± 0.003° |
| β | 94.832 ± 0.003° |
| γ | 110.108 ± 0.003° |
| Cell volume | 3193.5 ± 1.1 Å3 |
| Cell temperature | 170 K |
| Ambient diffraction temperature | 170 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1195 |
| Residual factor for significantly intense reflections | 0.099 |
| Weighted residual factors for significantly intense reflections | 0.2637 |
| Weighted residual factors for all reflections included in the refinement | 0.2817 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7230680.cif |
| 228897 | 2019-11-17 | cif/ Updating files of 7230677, 7230678, 7230679, 7230680, 7230681, 7230682, 7230683 Original log message: Adding full bibliography for 7230677--7230683.cif. |
7230680.cif |
| 207843 | 2018-05-18 | cif/ Adding structures of 7230677, 7230678, 7230679, 7230680, 7230681, 7230682, 7230683 via cif-deposit CGI script. |
7230680.cif |
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Users of the data should acknowledge the original authors of the
structural data.