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Information card for entry 7218299
Preview
| Coordinates | 7218299.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (E)-2-(3-cyano-5,5-dimethyl-4-(2-(pyren-1-yl)vinyl)furan-2(5H)-ylidene)malononitrile |
|---|---|
| Formula | C29 H21 Cl2 N3 O |
| Calculated formula | C29 H19 Cl2 N3 O |
| SMILES | O1C(C(=C(C1(C)C)/C=C/c1ccc2ccc3cccc4ccc1c2c34)C#N)=C(C#N)C#N.ClCCl |
| Title of publication | Effect of torsional twist on 2nd order non-linear optical activity of anthracene and pyrene tricyanofuran derivatives. |
| Authors of publication | Planells, Miquel; Pizzotti, Maddalena; Nichol, Gary S.; Tessore, Francesca; Robertson, Neil |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 42 |
| Pages of publication | 23404 - 23411 |
| a | 22.424 ± 0.004 Å |
| b | 15.2492 ± 0.0019 Å |
| c | 6.8252 ± 0.0013 Å |
| α | 90° |
| β | 98.75° |
| γ | 90° |
| Cell volume | 2306.7 ± 0.7 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.2395 |
| Residual factor for significantly intense reflections | 0.2111 |
| Weighted residual factors for significantly intense reflections | 0.4705 |
| Weighted residual factors for all reflections included in the refinement | 0.4819 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.793 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180513 (current) | 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 7/21/82. |
7218299.cif |
| 126562 | 2014-11-06 | cif/ Updating files of 7218298, 7218299 Original log message: Adding full bibliography for 7218298--7218299.cif. |
7218299.cif |
| 124394 | 2014-09-30 | cif/ Adding structures of 7218298, 7218299 via cif-deposit CGI script. |
7218299.cif |
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