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Information card for entry 1513769
Preview
| Coordinates | 1513769.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H20 |
|---|---|
| Calculated formula | C26 H20 |
| SMILES | C(=C(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Direct evidence to support the restriction of intramolecular rotation hypothesis for the mechanism of aggregation-induced emission: temperature resolved terahertz spectra of tetraphenylethene |
| Authors of publication | Parrott, Edward P. J.; Tan, Nicholas Y.; Hu, Rongrong; Zeitler, J. Axel; Tang, Ben Zhong; Pickwell-MacPherson, Emma |
| Journal of publication | Materials Horizons |
| Year of publication | 2014 |
| Journal volume | 1 |
| Journal issue | 2 |
| Pages of publication | 251 |
| a | 9.837 ± 0.0007 Å |
| b | 9.5017 ± 0.0006 Å |
| c | 10.7087 ± 0.0008 Å |
| α | 90° |
| β | 107.165 ± 0.008° |
| γ | 90° |
| Cell volume | 956.34 ± 0.12 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0523 |
| Residual factor for significantly intense reflections | 0.0486 |
| Weighted residual factors for significantly intense reflections | 0.1273 |
| Weighted residual factors for all reflections included in the refinement | 0.132 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| 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. |
1513769.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. |
1513769.cif |
| 105773 | 2014-03-12 | cif/ Adding structures of 1513769 via cif-deposit CGI script. |
1513769.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.