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Information card for entry 4030689
Preview
| Coordinates | 4030689.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H16 O2 |
|---|---|
| Calculated formula | C21 H16 O2 |
| SMILES | O(C(=O)/C=C/c1c2ccc3cccc4ccc(cc1)c2c34)CC |
| Title of publication | Aerobic Palladium(II)-Catalyzed Dehydrogenative Heck Reaction in the Synthesis of Pyrenyl Fluorophores. A Photophysical Study of β-Pyrenyl Acrylates in Solution and in the Solid State. |
| Authors of publication | Piotrowicz, Michał; Zakrzewski, Janusz; Métivier, Rémi; Brosseau, Arnaud; Makal, Anna; Woźniak, Krzysztof |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 5 |
| Pages of publication | 2573 - 2581 |
| a | 4.01959 ± 0.00008 Å |
| b | 13.20565 ± 0.00016 Å |
| c | 27.5746 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1463.7 ± 0.04 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 3 |
| 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 | 0.0307 |
| Residual factor for significantly intense reflections | 0.03 |
| Weighted residual factors for significantly intense reflections | 0.0812 |
| Weighted residual factors for all reflections included in the refinement | 0.0821 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| 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 |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4030689.cif |
| 178485 | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/06. |
4030689.cif |
| 134838 | 2015-04-04 | cif/ Updating files of 4030689, 4030690 Original log message: Adding full bibliography for 4030689--4030690.cif. |
4030689.cif |
| 131891 | 2015-02-17 | cif/ Adding structures of 4030689 via cif-deposit CGI script. |
4030689.cif |
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Users of the data should acknowledge the original authors of the
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