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Information card for entry 4516171
Preview
| Coordinates | 4516171.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H13 N O3 |
|---|---|
| Calculated formula | C23 H13 N O3 |
| SMILES | c12ccccc1cc(/C(=C/c1ccc(c3cc4c(cccc4)o3)o1)C#N)o2 |
| Title of publication | Solid-State Emission Enhancement via Molecular Engineering of Benzofuran Derivatives. |
| Authors of publication | Grolleau, Jérémie; Petrov, Ravil; Allain, Magali; Skene, William G.; Frère, Pierre |
| Journal of publication | ACS omega |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 12 |
| Pages of publication | 18542 - 18552 |
| a | 6.2228 ± 0.0006 Å |
| b | 16.253 ± 0.001 Å |
| c | 17.111 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1730.6 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0897 |
| Residual factor for significantly intense reflections | 0.0398 |
| Weighted residual factors for significantly intense reflections | 0.0714 |
| Weighted residual factors for all reflections included in the refinement | 0.086 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 226162 (current) | 2019-11-10 | cif/ Adding structures of 4516171 via cif-deposit CGI script. |
4516171.cif |
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Users of the data should acknowledge the original authors of the
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