Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2231657
Preview
| Coordinates | 2231657.cif |
|---|---|
| Structure factors | 2231657.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Tetraaqua{1-[(1<i>H</i>-1,2,3-benzotriazol-1-yl)methyl]-1<i>H</i>- 1,2,4-triazole}sulfatocadmium dihydrate |
|---|---|
| Formula | C9 H20 Cd N6 O10 S |
| Calculated formula | C9 H20 Cd N6 O10 S |
| Title of publication | Tetraaqua{1-[(1<i>H</i>-1,2,3-benzotriazol-1-yl)methyl]-1<i>H</i>-1,2,4-triazole}sulfatocadmium dihydrate |
| Authors of publication | Li, Yu-xian; Li, Da-wei; Zhao, Dong |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | m1251 |
| a | 7.7154 ± 0.0015 Å |
| b | 8.0667 ± 0.0016 Å |
| c | 16.369 ± 0.003 Å |
| α | 100.12 ± 0.03° |
| β | 91.64 ± 0.03° |
| γ | 112.38 ± 0.03° |
| Cell volume | 922.3 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0275 |
| Residual factor for significantly intense reflections | 0.025 |
| Weighted residual factors for significantly intense reflections | 0.0556 |
| Weighted residual factors for all reflections included in the refinement | 0.0571 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2231657.cif 2231657.hkl |
| 181238 | 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 2/23/16. |
2231657.cif 2231657.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. |
2231657.cif 2231657.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231657.cif 2231657.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. | 2231657.cif 2231657.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231657.cif 2231657.hkl |
| 27788 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231657 via cif-deposit CGI script. |
2231657.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.