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Information card for entry 2239038
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| Coordinates | 2239038.cif |
|---|---|
| Structure factors | 2239038.hkl |
| Original paper (by DOI) | HTML |
| Common name | Cytosinium hydrogen selenite |
|---|---|
| Chemical name | 6-Amino-2-methylidene-2,3-dihydropyrimidin-1-ium hydrogen selenite |
| Formula | C4 H7 N3 O4 Se |
| Calculated formula | C4 H7 N3 O4 Se |
| SMILES | O=c1[nH+]ccc([nH]1)N.[Se](O)(=O)[O-] |
| Title of publication | Cytosinium hydrogen selenite |
| Authors of publication | Takouachet, Radhwane; Benali-Cherif, Rim; Benali-Cherif, Nourredine |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 2 |
| Pages of publication | o186 - o187 |
| a | 7.0051 ± 0.0003 Å |
| b | 8.6342 ± 0.0002 Å |
| c | 12.7131 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 768.93 ± 0.04 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0513 |
| Residual factor for significantly intense reflections | 0.0416 |
| Weighted residual factors for significantly intense reflections | 0.0929 |
| Weighted residual factors for all reflections included in the refinement | 0.0977 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| 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. |
2239038.cif 2239038.hkl |
| 181890 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/90. |
2239038.cif 2239038.hkl |
| 181309 | 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 2/23/90. |
2239038.cif 2239038.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. |
2239038.cif 2239038.hkl |
| 104880 | 2014-03-11 | cif/ hkl/ Adding structures of 2239038 via cif-deposit CGI script. |
2239038.cif 2239038.hkl |
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Users of the data should acknowledge the original authors of the
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