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Information card for entry 7229949
Preview
| Coordinates | 7229949.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H9 N3 O |
|---|---|
| Calculated formula | C11 H9 N3 O |
| SMILES | C(=O)(Nc1cnccc1)c1ncccc1 |
| Title of publication | Ultrafast dynamics of the ESIPT photoswitch N-(3-pyridinyl)-2-pyridinecarboxamide. |
| Authors of publication | Böhnke, Hendrik; Bahrenburg, Julia; Ma, Xiaonan; Röttger, Katharina; Näther, Christian; Rode, Michał F; Sobolewski, Andrzej L.; Temps, Friedrich |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2018 |
| Journal volume | 20 |
| Journal issue | 4 |
| Pages of publication | 2646 - 2655 |
| a | 5.7147 ± 0.0004 Å |
| b | 8.3019 ± 0.0006 Å |
| c | 20.1261 ± 0.0014 Å |
| α | 90° |
| β | 94.12 ± 0.005° |
| γ | 90° |
| Cell volume | 952.37 ± 0.12 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0631 |
| Residual factor for significantly intense reflections | 0.0456 |
| Weighted residual factors for significantly intense reflections | 0.0985 |
| Weighted residual factors for all reflections included in the refinement | 0.1058 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7229949.cif |
| 230916 | 2019-11-17 | cif/ Updating files of 7229949 Original log message: Adding full bibliography for 7229949.cif. |
7229949.cif |
| 205067 | 2018-01-11 | cif/ Adding structures of 7229949 via cif-deposit CGI script. |
7229949.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.