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Information card for entry 8000566
Preview
| Coordinates | 8000566.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C6 H5 N O2 |
|---|---|
| Calculated formula | C6 H5 N O2 |
| Title of publication | Room-Temperature Phosphorescence of Nicotinic Acid and Isonicotinic Acid: Efficient Intermolecular Hydrogen-Bond Interaction in Molecular Array. |
| Authors of publication | Chen, Yi; Xie, Yujun; Li, Zhen |
| Journal of publication | The journal of physical chemistry letters |
| Year of publication | 2022 |
| Journal volume | 13 |
| Journal issue | 7 |
| Pages of publication | 1652 - 1659 |
| a | 7.176 ± 0.0003 Å |
| b | 11.6702 ± 0.0003 Å |
| c | 7.2267 ± 0.0004 Å |
| α | 90° |
| β | 113.519 ± 0.006° |
| γ | 90° |
| Cell volume | 554.93 ± 0.05 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0779 |
| Residual factor for significantly intense reflections | 0.0608 |
| Weighted residual factors for significantly intense reflections | 0.1596 |
| Weighted residual factors for all reflections included in the refinement | 0.1905 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.139 |
| 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 |
|---|---|---|---|
| 299426 (current) | 2025-04-28 | cif/8: Fixing Z values and formulae |
8000566.cif |
| 273311 | 2022-03-04 | cif/ Adding structures of 8000566 via cif-deposit CGI script. |
8000566.cif |
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Users of the data should acknowledge the original authors of the
structural data.