Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1501656
Preview
| Coordinates | 1501656.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C36 H26 Co N15 O |
|---|---|
| Calculated formula | C36 H26 Co N15 O |
| SMILES | O.[Co]123(n4nc(nc4c4[n]3cccc4)c3cnccc3)(n3nc(nc3c3[n]1cccc3)c1cnccc1)n1nc(nc1c1[n]2cccc1)c1cnccc1 |
| Title of publication | Synthesis, Structure, and Thermophysical Properties of an Energetic Complex Co(3-(2-pyridyl)-5-(3′-pyridyl)-1H-1,2,4-triazole)3·H2O |
| Authors of publication | Li, Bing; Wei, Qing; Yang, Qi; Chen, Sanping; Gao, Shengli |
| Journal of publication | Journal of Chemical & Engineering Data |
| Year of publication | 2011 |
| Journal volume | 56 |
| Journal issue | 7 |
| Pages of publication | 3043 |
| a | 10.323 ± 0.0018 Å |
| b | 11.261 ± 0.002 Å |
| c | 16.139 ± 0.003 Å |
| α | 89.022 ± 0.003° |
| β | 71.794 ± 0.002° |
| γ | 66.99 ± 0.002° |
| Cell volume | 1628.5 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.1315 |
| Residual factor for significantly intense reflections | 0.0633 |
| Weighted residual factors for significantly intense reflections | 0.1541 |
| Weighted residual factors for all reflections included in the refinement | 0.1971 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.956 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1501656.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1501656.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501656.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501656.cif |
| 35013 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 1501656 via cif-deposit CGI script. |
1501656.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.