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Information card for entry 4001592
Preview
| Coordinates | 4001592.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C42 H39 B N2 S |
|---|---|
| Calculated formula | C42 H39 B N2 S |
| SMILES | s1c([n+](C)c2ccccc12)/C=C/c1ccc(N(C)C)cc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1 |
| 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 | 11.1697 ± 0.0002 Å |
| b | 11.6675 ± 0.0003 Å |
| c | 13.0687 ± 0.0003 Å |
| α | 91.495 ± 0.001° |
| β | 104.711 ± 0.001° |
| γ | 99.428 ± 0.001° |
| Cell volume | 1620.97 ± 0.06 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 | 0.0586 |
| Residual factor for significantly intense reflections | 0.0467 |
| Weighted residual factors for significantly intense reflections | 0.1194 |
| Weighted residual factors for all reflections included in the refinement | 0.1276 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| 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. |
4001592.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. |
4001592.cif |
| 178377 | 2016-03-21 | cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00. |
4001592.cif |
| 120073 | 2014-07-11 | Adding DOIs to range 4/00 structures. | 4001592.cif |
| 47648 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4001591, 4001592, 4001593, 4001594 via cif-deposit CGI script. |
4001592.cif |
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