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Information card for entry 1542913
Preview
| Coordinates | 1542913.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 1-phenyl-3 (pyren-1-yl)-1H-pyrazole |
|---|---|
| Formula | C25 H16 N2 |
| Calculated formula | C25 H16 N2 |
| SMILES | n1(nc(c2c3ccc4cccc5ccc(cc2)c3c45)cc1)c1ccccc1 |
| Title of publication | Synthesis, regioselective aerobic Pd(ii)-catalyzed C-H bond alkenylation and the photophysical properties of pyrenylphenylpyrazoles. |
| Authors of publication | Flamholc, Rafał; Zakrzewski, Janusz; Makal, Anna; Brosseau, Arnaud; Métivier, Rémi |
| Journal of publication | Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology |
| Year of publication | 2016 |
| Journal volume | 15 |
| Journal issue | 4 |
| Pages of publication | 580 - 588 |
| a | 9.94167 ± 0.00014 Å |
| b | 11.68932 ± 0.00013 Å |
| c | 15.15921 ± 0.00019 Å |
| α | 90° |
| β | 107.862 ± 0.0015° |
| γ | 90° |
| Cell volume | 1676.76 ± 0.04 Å3 |
| Cell temperature | 100.01 ± 0.1 K |
| Ambient diffraction temperature | 100.01 ± 0.1 K |
| Number of distinct elements | 3 |
| 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 | 0.0443 |
| Residual factor for significantly intense reflections | 0.0422 |
| Weighted residual factors for significantly intense reflections | 0.1187 |
| Weighted residual factors for all reflections included in the refinement | 0.1202 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.105 |
| 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 |
|---|---|---|---|
| 182794 (current) | 2016-05-06 | cif/ Updating files of 1542913, 1542914 Original log message: Adding full bibliography for 1542913--1542914.cif. |
1542913.cif |
| 178865 | 2016-03-22 | cif/ Adding structures of 1542913, 1542914 via cif-deposit CGI script. |
1542913.cif |
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Users of the data should acknowledge the original authors of the
structural data.