Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2235053
Preview
| Coordinates | 2235053.cif |
|---|---|
| Structure factors | 2235053.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-Methoxy-4-methyl-1<i>H</i>-1,2,4-triazol-5(4<i>H</i>)-one monohydrate |
|---|---|
| Formula | C4 H9 N3 O3 |
| Calculated formula | C4 H9 N3 O3 |
| Title of publication | 3-Methoxy-4-methyl-1<i>H</i>-1,2,4-triazol-5(4<i>H</i>)-one monohydrate |
| Authors of publication | Gao, Wei; Wang, Xin-Ling; Yang, Jing; Wu, Xue-Fen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | o1925 |
| a | 6.81 ± 0.004 Å |
| b | 6.506 ± 0.004 Å |
| c | 15.277 ± 0.009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 676.9 ± 0.7 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for all reflections | 0.0375 |
| Residual factor for significantly intense reflections | 0.0323 |
| Weighted residual factors for significantly intense reflections | 0.0871 |
| Weighted residual factors for all reflections included in the refinement | 0.0899 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181272 (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 2/23/50. |
2235053.cif 2235053.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. |
2235053.cif 2235053.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235053.cif 2235053.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. | 2235053.cif 2235053.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235053.cif 2235053.hkl |
| 61701 | 2012-07-05 | cif/ Adding structures of 2235053 via cif-deposit CGI script. |
2235053.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.