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Information card for entry 1552799
Preview
| Coordinates | 1552799.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C8 H5 N3 |
|---|---|
| Calculated formula | C8 H5 N3 |
| SMILES | [nH]1c2ncccc2c(c1)C#N |
| Title of publication | Excited-State Proton Transfer in 3-Cyano-7-azaindole: From Aqueous Solution to Ice. |
| Authors of publication | Tu, Ting-Husn; Chen, Yi-Ting; Shen, Jiun-Yi; Lin, Ta-Chun; Chou, Pi-Tai |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2018 |
| Journal volume | 122 |
| Journal issue | 9 |
| Pages of publication | 2479 - 2484 |
| a | 3.8354 ± 0.0005 Å |
| b | 9.2168 ± 0.0012 Å |
| c | 9.8872 ± 0.0013 Å |
| α | 104.868 ± 0.003° |
| β | 96.052 ± 0.003° |
| γ | 96.718 ± 0.003° |
| Cell volume | 332.14 ± 0.08 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0491 |
| Residual factor for significantly intense reflections | 0.0427 |
| Weighted residual factors for significantly intense reflections | 0.1098 |
| Weighted residual factors for all reflections included in the refinement | 0.1146 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1552799.cif |
| 227431 | 2019-11-11 | cif/ Adding structures of 1552799 via cif-deposit CGI script. |
1552799.cif |
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Users of the data should acknowledge the original authors of the
structural data.