Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2233656
Preview
| Coordinates | 2233656.cif |
|---|---|
| Structure factors | 2233656.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diaquabis[5-(pyrazin-2-yl)-3-(pyridin-4-yl)-1<i>H</i>-1,2,4-triazol-1-ido- κ<i>N</i>^1^]zinc |
|---|---|
| Formula | C22 H18 N12 O2 Zn |
| Calculated formula | C22 H18 N12 O2 Zn |
| SMILES | c1cncc2[n]1[Zn]1([n]3ccncc3c3n1nc(c1ccncc1)n3)(n1c2nc(c2ccncc2)n1)([OH2])[OH2] |
| Title of publication | Diaquabis[5-(pyrazin-2-yl)-3-(pyridin-4-yl)-1<i>H</i>-1,2,4-triazol-1-ido-κ<i>N</i>^1^]zinc |
| Authors of publication | Li, Bo; Liu, Peng-Wen; Chen, Jing |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 2 |
| Pages of publication | m203 |
| a | 10.568 ± 0.01 Å |
| b | 12.574 ± 0.011 Å |
| c | 9.373 ± 0.008 Å |
| α | 90° |
| β | 114.483 ± 0.014° |
| γ | 90° |
| Cell volume | 1133.5 ± 1.8 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0636 |
| Residual factor for significantly intense reflections | 0.0351 |
| Weighted residual factors for significantly intense reflections | 0.0754 |
| Weighted residual factors for all reflections included in the refinement | 0.0997 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.129 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181258 (current) | 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 2/23/36. |
2233656.cif 2233656.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. |
2233656.cif 2233656.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233656.cif 2233656.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. | 2233656.cif 2233656.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233656.cif 2233656.hkl |
| 38469 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2233656 via cif-deposit CGI script. |
2233656.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.