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Information card for entry 4001591
Preview
| Coordinates | 4001591.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H19 F6 N2 P S |
|---|---|
| Calculated formula | C18 H19 F6 N2 P S |
| SMILES | F[P](F)(F)(F)(F)[F-].CN(c1ccc(cc1)/C=C/c1sc2c([n+]1C)cccc2)C |
| Title of publication | Syntheses and Quadratic Nonlinear Optical Properties of Salts Containing Benzothiazolium Electron-Acceptor Groups |
| Authors of publication | Coe, Benjamin J.; Harris, James A.; Hall, Jonathan J.; Brunschwig, Bruce S.; Hung, Sheng-Ting; Libaers, Wim; Clays, Koen; Coles, Simon J.; Horton, Peter N.; Light, Mark E.; Hursthouse, Michael B.; Garín, Javier; Orduna, Jesús |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2006 |
| Journal volume | 18 |
| Journal issue | 25 |
| Pages of publication | 5907 |
| a | 11.2403 ± 0.0003 Å |
| b | 11.9611 ± 0.0004 Å |
| c | 15.8334 ± 0.0007 Å |
| α | 93.619 ± 0.001° |
| β | 93.373 ± 0.002° |
| γ | 117.863 ± 0.002° |
| Cell volume | 1868.76 ± 0.12 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0801 |
| Residual factor for significantly intense reflections | 0.0523 |
| Weighted residual factors for significantly intense reflections | 0.1265 |
| Weighted residual factors for all reflections included in the refinement | 0.1426 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178377 (current) | 2016-03-20 | cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00. |
4001591.cif |
| 120073 | 2014-07-11 | Adding DOIs to range 4/00 structures. | 4001591.cif |
| 47648 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4001591, 4001592, 4001593, 4001594 via cif-deposit CGI script. |
4001591.cif |
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Users of the data should acknowledge the original authors of the
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