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Information card for entry 4511726
Preview
| Coordinates | 4511726.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (E)-1-(4-Methoxyphenyl)-5-phenylpent-2-en-4-yn-1-one |
|---|---|
| Formula | C18 H14 O2 |
| Calculated formula | C18 H14 O2 |
| SMILES | O=C(/C=C/C#Cc1ccccc1)c1ccc(OC)cc1 |
| Title of publication | Intermolecular Interactions and Second-Harmonic Generation Properties of (E)-1,5-Diarylpentenyn-1-ones |
| Authors of publication | Vologzhanina, Anna V.; Golovanov, Alexandr A.; Gusev, Dmitry M.; Odin, Ivan S.; Apreyan, Ruben A.; Suponitsky, Kyrill Yu. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 9 |
| Pages of publication | 4402 |
| a | 5.402 ± 0.003 Å |
| b | 14.878 ± 0.008 Å |
| c | 16.625 ± 0.01 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1336.2 ± 1.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0889 |
| Residual factor for significantly intense reflections | 0.0475 |
| Weighted residual factors for significantly intense reflections | 0.0804 |
| Weighted residual factors for all reflections included in the refinement | 0.0945 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179664 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/17. |
4511726.cif |
| 122872 | 2014-09-06 | cif/ Updating files of 4511725, 4511726, 4511727, 4511728, 4511729 Original log message: Adding full bibliography for 4511725--4511729.cif. |
4511726.cif |
| 120949 | 2014-07-31 | cif/ Adding structures of 4511725, 4511726, 4511727, 4511728, 4511729 via cif-deposit CGI script. |
4511726.cif |
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