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Information card for entry 4001593
Preview
| Coordinates | 4001593.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H29 N2 O4.5 S2 |
|---|---|
| Calculated formula | C25 H29 N2 O4.5 S2 |
| SMILES | CN(c1ccc(/C=C/c2sc3c([n+]2C)cccc3)cc1)C.Cc1ccc(cc1)S(=O)(=O)[O-].O.O |
| 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 | 13.2042 ± 0.0006 Å |
| b | 11.2894 ± 0.0005 Å |
| c | 15.976 ± 0.0008 Å |
| α | 90° |
| β | 94.29 ± 0.002° |
| γ | 90° |
| Cell volume | 2374.83 ± 0.19 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0876 |
| Residual factor for significantly intense reflections | 0.0555 |
| Weighted residual factors for significantly intense reflections | 0.1091 |
| Weighted residual factors for all reflections included in the refinement | 0.1208 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301811 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
4001593.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4001593.cif |
| 120073 | 2014-07-11 | Adding DOIs to range 4/00 structures. | 4001593.cif |
| 47648 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4001591, 4001592, 4001593, 4001594 via cif-deposit CGI script. |
4001593.cif |
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