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Information card for entry 1518517
Preview
| Coordinates | 1518517.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | TriboI |
|---|---|
| Formula | C23 H16 N2 O2 |
| Calculated formula | C23 H16 N2 O2 |
| SMILES | C1(=O)C(=C(C)C)C(=C(c2ccccc2)c2ccccc2)C(=C(C#N)C#N)O1 |
| Title of publication | A mechanophysical phase transition provides a dramatic example of colour polymorphism: the tribochromism of a substituted tri(methylene)tetrahydrofuran-2-one. |
| Authors of publication | Asiri, Abdullah M.; Heller, Harry G.; Hughes, David S.; Hursthouse, Michael B.; Kendrick, John; Leusen, Frank Jj; Montis, Riccardo |
| Journal of publication | Chemistry Central journal |
| Year of publication | 2014 |
| Journal volume | 8 |
| Journal issue | 1 |
| Pages of publication | 70 |
| a | 10.352 ± 0.0004 Å |
| b | 7.212 ± 0.0001 Å |
| c | 13.32 ± 0.0009 Å |
| α | 90° |
| β | 110.332 ± 0.002° |
| γ | 90° |
| Cell volume | 932.49 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0587 |
| Residual factor for significantly intense reflections | 0.0423 |
| Weighted residual factors for significantly intense reflections | 0.1264 |
| Weighted residual factors for all reflections included in the refinement | 0.1431 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.485 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1518517.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1518517.cif |
| 129330 | 2015-01-03 | cif/ Adding structures of 1518517 via cif-deposit CGI script. |
1518517.cif |
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Users of the data should acknowledge the original authors of the
structural data.