Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2233071
Preview
| Coordinates | 2233071.cif |
|---|---|
| Structure factors | 2233071.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 2-(4<i>H</i>-1,2,4-Triazol-4-yl)pyrimidine |
|---|---|
| Formula | C6 H5 N5 |
| Calculated formula | C6 H5 N5 |
| SMILES | n1c(nccc1)n1cnnc1 |
| Title of publication | 2-(4<i>H</i>-1,2,4-Triazol-4-yl)pyrimidine |
| Authors of publication | Wang, Qian; Wang, Sheng; Wang, Yuan Yuan; Wang, Ying |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 1 |
| Pages of publication | o53 |
| a | 5.6929 ± 0.001 Å |
| b | 7.7355 ± 0.0014 Å |
| c | 8.6102 ± 0.0015 Å |
| α | 67.233 ± 0.002° |
| β | 80.755 ± 0.002° |
| γ | 69.837 ± 0.002° |
| Cell volume | 328.04 ± 0.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0483 |
| Residual factor for significantly intense reflections | 0.0346 |
| Weighted residual factors for significantly intense reflections | 0.0899 |
| Weighted residual factors for all reflections included in the refinement | 0.1013 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2233071.cif 2233071.hkl |
| 181252 | 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 2/23/30. |
2233071.cif 2233071.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. |
2233071.cif 2233071.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233071.cif 2233071.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. | 2233071.cif 2233071.hkl |
| 34292 | 2012-02-14 | hkl/ Adding Fobs data for the recently deposited IUCr structures. |
2233071.cif 2233071.hkl |
| 32123 | 2012-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 2233071 via cif-deposit CGI script. |
2233071.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.