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Information card for entry 4514134
Preview
| Coordinates | 4514134.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H20 O6 |
|---|---|
| Calculated formula | C19 H20 O6 |
| SMILES | O/C(=C\C(=O)c1cc(OC)c(OC)c(OC)c1)c1ccc(OC)cc1 |
| Title of publication | Camera Method for Monitoring a Mechanochromic Luminescent β-Diketone Dye with Rapid Recovery. |
| Authors of publication | Butler, Tristan; Mathew, Alexander S.; Sabat, Michal; Fraser, Cassandra L. |
| Journal of publication | ACS applied materials & interfaces |
| Year of publication | 2017 |
| Journal volume | 9 |
| Journal issue | 20 |
| Pages of publication | 17603 - 17612 |
| a | 17.784 ± 0.0019 Å |
| b | 7.5472 ± 0.0008 Å |
| c | 25.281 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3393.2 ± 0.7 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0741 |
| Residual factor for significantly intense reflections | 0.0475 |
| Weighted residual factors for significantly intense reflections | 0.1258 |
| Weighted residual factors for all reflections included in the refinement | 0.1467 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4514134.cif |
| 197202 | 2017-06-03 | cif/ Adding structures of 4514134 via cif-deposit CGI script. |
4514134.cif |
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Users of the data should acknowledge the original authors of the
structural data.