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Information card for entry 2239761
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| Coordinates | 2239761.cif |
|---|---|
| Structure factors | 2239761.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2,6-Diamino-4-chloropyrimidinium 4-carboxybutanoate |
|---|---|
| Formula | C9 H13 Cl N4 O4 |
| Calculated formula | C9 H13 Cl N4 O4 |
| SMILES | Clc1nc([nH+]c(N)c1)N.O=C([O-])CCCC(=O)O |
| Title of publication | 2,6-Diamino-4-chloropyrimidinium 4-carboxybutanoate |
| Authors of publication | Edison, Bellarmin; Balasubramani, Kasthuri; Thanigaimani, Kaliyaperumal; Khalib, Nuridayanti Che; Arshad, Suhana; Razak, Ibrahim Abdul |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 8 |
| Pages of publication | o857 - o858 |
| a | 5.1582 ± 0.0001 Å |
| b | 23.2339 ± 0.0005 Å |
| c | 9.8858 ± 0.0002 Å |
| α | 90° |
| β | 94.7949 ± 0.0012° |
| γ | 90° |
| Cell volume | 1180.62 ± 0.04 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 | 0.0594 |
| Residual factor for significantly intense reflections | 0.0403 |
| Weighted residual factors for significantly intense reflections | 0.089 |
| Weighted residual factors for all reflections included in the refinement | 0.0994 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| 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. |
2239761.cif 2239761.hkl |
| 181897 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/97. |
2239761.cif 2239761.hkl |
| 181316 | 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 2/23/97. |
2239761.cif 2239761.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. |
2239761.cif 2239761.hkl |
| 120012 | 2014-07-11 | cif/ hkl/ Adding structures of 2239761 via cif-deposit CGI script. |
2239761.cif 2239761.hkl |
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