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Information card for entry 7245999
Preview
| Coordinates | 7245999.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H14 N2 O3 |
|---|---|
| Calculated formula | C16 H14 N2 O3 |
| SMILES | O=C(O)c1c(nccc1)Nc1cccc2ccccc12.O |
| Title of publication | π–π stacking in the polymorphism of 2-(naphthalenylamino)-nicotinic acids and a comparison with their analogues |
| Authors of publication | Li, Yuping; Tao, Yang; Zhoujin, Yunping; Zhao, Fang; Liang, Peng-Yu; Parkin, Sean; Li, Tonglei; Zhou, Pan-Pan; Long, Sihui |
| Journal of publication | CrystEngComm |
| Year of publication | 2023 |
| Journal volume | 25 |
| Journal issue | 3 |
| Pages of publication | 432 - 443 |
| a | 7.4767 ± 0.0012 Å |
| b | 10.7575 ± 0.0017 Å |
| c | 17.909 ± 0.003 Å |
| α | 75.646 ± 0.014° |
| β | 83.673 ± 0.013° |
| γ | 79.935 ± 0.014° |
| Cell volume | 1370.6 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1069 |
| Residual factor for significantly intense reflections | 0.0567 |
| Weighted residual factors for significantly intense reflections | 0.1323 |
| Weighted residual factors for all reflections included in the refinement | 0.174 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| 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 |
|---|---|---|---|
| 292638 (current) | 2024-06-28 | cif/7: Fixing Z values and formulae |
7245999.cif |
| 281459 | 2023-03-04 | cif/ Updating files of 7245996, 7245997, 7245998, 7245999, 7246000, 7246001 Original log message: Adding full bibliography for 7245996--7246001.cif. |
7245999.cif |
| 279842 | 2022-12-13 | cif/ Adding structures of 7245996, 7245997, 7245998, 7245999, 7246000, 7246001 via cif-deposit CGI script. |
7245999.cif |
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Users of the data should acknowledge the original authors of the
structural data.