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Information card for entry 8000567
Preview
| Coordinates | 8000567.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C6 H5 N O2 |
|---|---|
| Calculated formula | C6 H5 N O2 |
| SMILES | OC(=O)c1ccncc1 |
| 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 | 6.3923 ± 0.0007 Å |
| b | 7.2424 ± 0.0009 Å |
| c | 7.4683 ± 0.0008 Å |
| α | 103.707 ± 0.01° |
| β | 114.869 ± 0.011° |
| γ | 106.137 ± 0.01° |
| Cell volume | 275.38 ± 0.08 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 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 | 0.0597 |
| Residual factor for significantly intense reflections | 0.0521 |
| Weighted residual factors for significantly intense reflections | 0.1619 |
| Weighted residual factors for all reflections included in the refinement | 0.189 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0905 |
| 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 |
|---|---|---|---|
| 273312 (current) | 2022-03-04 | cif/ Adding structures of 8000567 via cif-deposit CGI script. |
8000567.cif |
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Users of the data should acknowledge the original authors of the
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