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Information card for entry 1572815
Preview
| Coordinates | 1572815.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 1 |
|---|---|
| Formula | C19 H14 N4 O |
| Calculated formula | C19 H14 N4 O |
| SMILES | O.[nH]1c(nc2c1cccc2)C(=C\c1ccc2ncccc2c1)\C#N |
| Title of publication | Solution and solid-state fluorescence emission from cyanostyrene molecules with multiple nitrogen atoms. |
| Authors of publication | Chen, Yang; Sahoo, Smruti Ranjan; Baryshnikov, Glib V.; Gao, Lei; Zhu, Zhijia; Wu, Hongwei |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2024 |
| Journal volume | 26 |
| Journal issue | 42 |
| Pages of publication | 26816 - 26822 |
| a | 10.8369 ± 0.0008 Å |
| b | 7.3671 ± 0.0007 Å |
| c | 20.0273 ± 0.0014 Å |
| α | 90° |
| β | 104.078 ± 0.007° |
| γ | 90° |
| Cell volume | 1550.9 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 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 | 0.0762 |
| Residual factor for significantly intense reflections | 0.0728 |
| Weighted residual factors for significantly intense reflections | 0.1746 |
| Weighted residual factors for all reflections included in the refinement | 0.1791 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.116 |
| 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 |
|---|---|---|---|
| 296705 (current) | 2024-12-06 | cif/ Updating files of 1572814, 1572815 Original log message: Adding full bibliography for 1572814--1572815.cif. |
1572815.cif |
| 295375 | 2024-10-09 | cif/ Adding structures of 1572814, 1572815 via cif-deposit CGI script. |
1572815.cif |
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Users of the data should acknowledge the original authors of the
structural data.