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Information card for entry 1557213
Preview
| Coordinates | 1557213.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C29 H21 N |
|---|---|
| Calculated formula | C29 H21 N |
| SMILES | n1cc(/C=C/c2cccc(/C=C/c3c4ccccc4cc4c3cccc4)c2)ccc1 |
| Title of publication | Polymorph-Dependent Multicolor-Switchable Mechanofluorochromism of 1-(9-Anthryl)vinyl-3-(3-pyridyl)vinylbenzene: Molecular Conformation versus Intermolecular Interaction |
| Authors of publication | Li, Ye-Xin; Chen, You-Gui; Yu, Zhen-Feng; Yang, Xiao-Feng; Nie, Yong; Cui, Yu; Sun, Guo-Xin |
| Journal of publication | The Journal of Physical Chemistry C |
| Year of publication | 2020 |
| a | 16.841 ± 0.002 Å |
| b | 5.9463 ± 0.0012 Å |
| c | 21.001 ± 0.004 Å |
| α | 90° |
| β | 96.31 ± 0.013° |
| γ | 90° |
| Cell volume | 2090.3 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.1752 |
| Residual factor for significantly intense reflections | 0.0856 |
| Weighted residual factors for significantly intense reflections | 0.207 |
| Weighted residual factors for all reflections included in the refinement | 0.2621 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.11 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 247504 (current) | 2020-02-04 | cif/ Adding structures of 1557213 via cif-deposit CGI script. |
1557213.cif |
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