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Information card for entry 4085540
Preview
| Coordinates | 4085540.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C29 H25 Cl5 N2 Zn |
|---|---|
| Calculated formula | C29 H25 Cl5 N2 Zn |
| SMILES | [Zn]1(Cl)(Cl)[N](=C2C(=[N]1c1cc(cc(c1)C)C)c1cccc3c1c2ccc3)c1cc(cc(c1)C)C.ClC(Cl)Cl |
| Title of publication | Aggregation-Induced Emission of Bis(imino)acenaphthene Zinc Complexes: Photophysical Tuning via Methylation of the Flanking Aryl Substituents |
| Authors of publication | Evans, Daniel A.; Lee, Lucia Myongwon; Vargas-Baca, Ignacio; Cowley, Alan H. |
| Journal of publication | Organometallics |
| Year of publication | 2015 |
| Journal volume | 34 |
| Journal issue | 11 |
| Pages of publication | 2422 |
| a | 8.9257 ± 0.0001 Å |
| b | 12.4902 ± 0.0001 Å |
| c | 25.9339 ± 0.0002 Å |
| α | 90° |
| β | 99.028 ± 0.001° |
| γ | 90° |
| Cell volume | 2855.39 ± 0.05 Å3 |
| Cell temperature | 133 ± 2 K |
| Ambient diffraction temperature | 133 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0397 |
| Residual factor for significantly intense reflections | 0.0391 |
| Weighted residual factors for significantly intense reflections | 0.0985 |
| Weighted residual factors for all reflections included in the refinement | 0.0995 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178744 (current) | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/55. |
4085540.cif |
| 140213 | 2015-07-05 | cif/ Updating files of 4085532, 4085533, 4085534, 4085535, 4085536, 4085537, 4085538, 4085539, 4085540, 4085541, 4085542, 4085543 Original log message: Adding full bibliography for 4085532--4085543.cif. |
4085540.cif |
| 132108 | 2015-02-20 | cif/ Adding structures of 4085532, 4085533, 4085534, 4085535, 4085536, 4085537, 4085538, 4085539, 4085540, 4085541, 4085542, 4085543 via cif-deposit CGI script. |
4085540.cif |
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Users of the data should acknowledge the original authors of the
structural data.