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Information card for entry 7218757
Preview
| Coordinates | 7218757.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H16 N2 S |
|---|---|
| Calculated formula | C17 H16 N2 S |
| SMILES | s1cccc1/C=C/C1=CC(=C(C#N)C#N)CC(C1)(C)C |
| 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 | 8.241 ± 0.002 Å |
| b | 9.61 ± 0.003 Å |
| c | 9.79 ± 0.003 Å |
| α | 87.334 ± 0.009° |
| β | 71.536 ± 0.008° |
| γ | 84.334 ± 0.009° |
| Cell volume | 731.7 ± 0.4 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0484 |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for significantly intense reflections | 0.0847 |
| Weighted residual factors for all reflections included in the refinement | 0.0884 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198632 (current) | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_exptl_absorpt_correction_type' data item 'multi-scan' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 524 files were changed. |
7218757.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. |
7218757.cif |
| 133213 | 2015-03-06 | cif/ Updating files of 7218757, 7218758, 7218759, 7218760, 7218761 Original log message: Adding full bibliography for 7218757--7218761.cif. |
7218757.cif |
| 127291 | 2014-11-13 | cif/ Adding structures of 7218757, 7218758, 7218759, 7218760, 7218761 via cif-deposit CGI script. |
7218757.cif |
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Users of the data should acknowledge the original authors of the
structural data.