Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2234879
Preview
| Coordinates | 2234879.cif |
|---|---|
| Structure factors | 2234879.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 6-Chloro-<i>N</i>^4^,<i>N</i>^4^-dimethylpyrimidine-2,4-diamine |
|---|---|
| Formula | C6 H9 Cl N4 |
| Calculated formula | C6 H9 Cl N4 |
| SMILES | n1c(N(C)C)cc(nc1N)Cl |
| Title of publication | 6-Chloro-<i>N</i>^4^,<i>N</i>^4^-dimethylpyrimidine-2,4-diamine |
| Authors of publication | Pang, Yuan-Yuan; Yu, Kai; Sun, Bin; Guo, Dian-Shun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | o1294 - o1295 |
| a | 7.9438 ± 0.0019 Å |
| b | 14.225 ± 0.003 Å |
| c | 14.895 ± 0.003 Å |
| α | 100.114 ± 0.003° |
| β | 94.421 ± 0.004° |
| γ | 100.524 ± 0.004° |
| Cell volume | 1618.7 ± 0.6 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0914 |
| Residual factor for significantly intense reflections | 0.0584 |
| Weighted residual factors for significantly intense reflections | 0.126 |
| Weighted residual factors for all reflections included in the refinement | 0.1358 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.97 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
2234879.cif 2234879.hkl |
| 201979 | 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. |
2234879.cif 2234879.hkl |
| 181270 | 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 2/23/48. |
2234879.cif 2234879.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. |
2234879.cif 2234879.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234879.cif 2234879.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. | 2234879.cif 2234879.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234879.cif 2234879.hkl |
| 60385 | 2012-06-14 | cif/ Adding structures of 2234879 via cif-deposit CGI script. |
2234879.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.