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Information card for entry 4516176
Preview
| Coordinates | 4516176.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H11 N O |
|---|---|
| Calculated formula | C17 H11 N O |
| SMILES | c12ccccc1cc(/C=C(C#N)/c1ccccc1)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 | 3.8218 ± 0.0002 Å |
| b | 5.7496 ± 0.0003 Å |
| c | 27.25 ± 0.0013 Å |
| α | 90° |
| β | 93.862 ± 0.005° |
| γ | 90° |
| Cell volume | 597.43 ± 0.05 Å3 |
| Cell temperature | 150 ± 0.1 K |
| Ambient diffraction temperature | 150 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 n 1 |
| Hall space group symbol | P -2yac |
| Residual factor for all reflections | 0.0429 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.0991 |
| Weighted residual factors for all reflections included in the refinement | 0.1018 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| 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 |
|---|---|---|---|
| 226167 (current) | 2019-11-10 | cif/ Adding structures of 4516176 via cif-deposit CGI script. |
4516176.cif |
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