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Information card for entry 1518515
Preview
| Coordinates | 1518515.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | TriboIIIa |
|---|---|
| Formula | C27 H20 N2 O2 |
| Calculated formula | C27 H20 N2 O2 |
| SMILES | O1C(=C(C#N)C#N)C(C(C1=O)=C(C1CC1)C1CC1)=C(c1ccccc1)c1ccccc1 |
| 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 | 10.07 ± 0.03 Å |
| b | 23.91 ± 0.05 Å |
| c | 9.5 ± 0.05 Å |
| α | 90° |
| β | 110.38 ± 0.18° |
| γ | 90° |
| Cell volume | 2144 ± 14 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.2359 |
| Residual factor for significantly intense reflections | 0.089 |
| Weighted residual factors for significantly intense reflections | 0.2072 |
| Weighted residual factors for all reflections included in the refinement | 0.245 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.727 |
| 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. |
1518515.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. |
1518515.cif |
| 129328 | 2015-01-03 | cif/ Adding structures of 1518515 via cif-deposit CGI script. |
1518515.cif |
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Users of the data should acknowledge the original authors of the
structural data.