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Information card for entry 1502738
Preview
| Coordinates | 1502738.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2-{(E)-2-[4-(dimethylamino)phenyl]vinyl}-3-methyl-6-nitrobenzothiazol-3-ium hexafluorophosphate |
|---|---|
| Formula | C21 H24 F6 N3 O3 P S |
| Calculated formula | C21 H24 F6 N3 O3 P S |
| SMILES | s1c2c([n+](c1/C=C/c1ccc(N(C)C)cc1)C)ccc(N(=O)=O)c2.[P](F)(F)(F)(F)(F)[F-].O=C(C)C |
| Title of publication | Molecular Engineering of Benzothiazolium Salts with Large Quadratic Hyperpolarizabilities: Can Auxiliary Electron-Withdrawing Groups Enhance Nonlinear Optical Responses? |
| Authors of publication | Hrobárik, Peter; Sigmundová, Ivica; Zahradník, Pavol; Kasák, Peter; Arion, Vladimir; Franz, Edith; Clays, Koen |
| Journal of publication | The Journal of Physical Chemistry C |
| Year of publication | 2010 |
| Journal volume | 114 |
| Journal issue | 50 |
| Pages of publication | 22289 |
| a | 9.4565 ± 0.0002 Å |
| b | 11.8283 ± 0.0003 Å |
| c | 11.8421 ± 0.0003 Å |
| α | 73.341 ± 0.002° |
| β | 67.179 ± 0.001° |
| γ | 76.833 ± 0.001° |
| Cell volume | 1159.42 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0456 |
| Residual factor for significantly intense reflections | 0.0334 |
| Weighted residual factors for significantly intense reflections | 0.0821 |
| Weighted residual factors for all reflections included in the refinement | 0.0866 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1502738.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502738.cif |
| 36686 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1502738 via cif-deposit CGI script. |
1502738.cif |
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Users of the data should acknowledge the original authors of the
structural data.