Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2237014
Preview
| Coordinates | 2237014.cif |
|---|---|
| Structure factors | 2237014.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis(2,6-diamino-4-chloropyrimidin-1-ium) fumarate |
|---|---|
| Formula | C6 H7 Cl N4 O2 |
| Calculated formula | C6 H7 Cl N4 O2 |
| SMILES | c1(nc(cc([nH+]1)N)Cl)N.C(=O)(/C=C/C(=O)[O-])[O-].c1(nc(cc([nH+]1)N)Cl)N |
| Title of publication | Bis(2,6-diamino-4-chloropyrimidin-1-ium) fumarate |
| Authors of publication | Thanigaimani, Kaliyaperumal; Khalib, Nuridayanti Che; Farhadikoutenaei, Abbas; Arshad, Suhana; Razak, Ibrahim Abdul |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | o3321 - o3322 |
| a | 5.4478 ± 0.0007 Å |
| b | 10.5187 ± 0.0014 Å |
| c | 14.8171 ± 0.0018 Å |
| α | 90° |
| β | 100.99 ± 0.004° |
| γ | 90° |
| Cell volume | 833.5 ± 0.18 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 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 | 0.046 |
| Residual factor for significantly intense reflections | 0.0422 |
| Weighted residual factors for significantly intense reflections | 0.1231 |
| Weighted residual factors for all reflections included in the refinement | 0.1265 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| 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. |
2237014.cif 2237014.hkl |
| 181292 | 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 2/23/70. |
2237014.cif 2237014.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. |
2237014.cif 2237014.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2237014.cif 2237014.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. | 2237014.cif 2237014.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2237014.cif 2237014.hkl |
| 71286 | 2013-01-18 | cif/ Adding structures of 2237014 via cif-deposit CGI script. |
2237014.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.