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Information card for entry 4001594
Preview
| Coordinates | 4001594.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H28 N2 O3 S2 |
|---|---|
| Calculated formula | C27 H28 N2 O3 S2 |
| SMILES | c12ccccc1[n+](c(/C=C/C=C/c1ccc(cc1)N(C)C)s2)C.c1(ccc(cc1)C)S(=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 | 7.63 ± 0.012 Å |
| b | 10.007 ± 0.015 Å |
| c | 16.8 ± 0.02 Å |
| α | 104.12 ± 0.13° |
| β | 91.96 ± 0.11° |
| γ | 108.19 ± 0.09° |
| Cell volume | 1173 ± 3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.2783 |
| Residual factor for significantly intense reflections | 0.1514 |
| Weighted residual factors for significantly intense reflections | 0.2528 |
| Weighted residual factors for all reflections included in the refinement | 0.3016 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| 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. |
4001594.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4001594.cif |
| 178377 | 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. |
4001594.cif |
| 120073 | 2014-07-11 | Adding DOIs to range 4/00 structures. | 4001594.cif |
| 47648 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4001591, 4001592, 4001593, 4001594 via cif-deposit CGI script. |
4001594.cif |
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