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Information card for entry 7218759
Preview
| Coordinates | 7218759.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H22 N2 |
|---|---|
| Calculated formula | C25 H22 N2 |
| SMILES | N#CC(=C1C=C(\C=C\c2ccc(c3ccccc3)cc2)CC(C1)(C)C)C#N |
| Title of publication | Synthesis, crystal growth, and second-order nonlinear optical properties of new configurationally locked polyene derivatives |
| Authors of publication | Zhang, Xinyuan; Jiang, Xingxing; Li, Yin; Lin, Zheshuai; Zhang, Guochun; Wu, Yicheng |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 5 |
| Pages of publication | 1050 |
| a | 5.9539 ± 0.0012 Å |
| b | 7.3758 ± 0.0015 Å |
| c | 22.019 ± 0.005 Å |
| α | 90° |
| β | 91.787 ± 0.003° |
| γ | 90° |
| Cell volume | 966.5 ± 0.4 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0479 |
| Residual factor for significantly intense reflections | 0.0398 |
| Weighted residual factors for significantly intense reflections | 0.0955 |
| Weighted residual factors for all reflections included in the refinement | 0.0996 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7218759.cif |
| 180518 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/87. |
7218759.cif |
| 133213 | 2015-03-06 | cif/ Updating files of 7218757, 7218758, 7218759, 7218760, 7218761 Original log message: Adding full bibliography for 7218757--7218761.cif. |
7218759.cif |
| 127291 | 2014-11-13 | cif/ Adding structures of 7218757, 7218758, 7218759, 7218760, 7218761 via cif-deposit CGI script. |
7218759.cif |
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Users of the data should acknowledge the original authors of the
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