Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2236937
Preview
| Coordinates | 2236937.cif |
|---|---|
| Structure factors | 2236937.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4,4'-Bipyridine-1,1'-diium; bis(1,3-benzothiazole-2-thiolate) |
|---|---|
| Formula | C24 H18 N4 S4 |
| Calculated formula | C24 H18 N4 S4 |
| SMILES | c1([S-])nc2c(cccc2)s1.c1cc(cc[nH+]1)c1cc[nH+]cc1.c1([S-])nc2c(cccc2)s1 |
| Title of publication | 4,4'-Bipyridine-1,1'-diium bis(1,3-benzothiazole-2-thiolate) |
| Authors of publication | Jiang, Yu-Han; Qiu, Qi-Ming; Liu, Min; Jin, Qiong-Hua; Zhang, Cun-Lin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | o3450 |
| a | 14.3909 ± 0.0013 Å |
| b | 5.667 ± 0.0004 Å |
| c | 15.5471 ± 0.0014 Å |
| α | 90° |
| β | 109.023 ± 0.002° |
| γ | 90° |
| Cell volume | 1198.67 ± 0.18 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1352 |
| Residual factor for significantly intense reflections | 0.0597 |
| Weighted residual factors for significantly intense reflections | 0.1478 |
| Weighted residual factors for all reflections included in the refinement | 0.2028 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2236937.cif 2236937.hkl |
| 181291 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/69. |
2236937.cif 2236937.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2236937.cif 2236937.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236937.cif 2236937.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2236937.cif 2236937.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236937.cif 2236937.hkl |
| 71200 | 2013-01-18 | cif/ Adding structures of 2236937 via cif-deposit CGI script. |
2236937.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.