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Information card for entry 2020333
Preview
| Coordinates | 2020333.cif |
|---|---|
| Structure factors | 2020333.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (2-aminopyridin-1-ium 2-amino-6-chloro-4-oxo-4<i>H</i>-pyrimidin-3-ide)–[2-amino-6-chloropyrimidin-4(3<i>H</i>)-one] (1/3) |
|---|---|
| Formula | C21 H22 Cl4 N14 O4 |
| Calculated formula | C21 H22 Cl4 N14 O4 |
| SMILES | n1c(cc([O-])nc1N)Cl.n1c(N)[nH]c(=O)cc1Cl.n1c(N)[nH]c(=O)cc1Cl.n1c(N)[nH]c(=O)cc1Cl.[nH+]1c(N)cccc1 |
| Title of publication | 6-Chloroisocytosine and 5-bromo-6-methylisocytosine: again, one or two tautomers present in the same crystal? |
| Authors of publication | Gerhardt, Valeska; Bolte, Michael |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 1 |
| Pages of publication | 84 - 93 |
| a | 10.8229 ± 0.0011 Å |
| b | 11.7395 ± 0.0014 Å |
| c | 12.7637 ± 0.0013 Å |
| α | 62.633 ± 0.008° |
| β | 70.877 ± 0.008° |
| γ | 81.182 ± 0.009° |
| Cell volume | 1360.7 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1004 |
| Residual factor for significantly intense reflections | 0.0579 |
| Weighted residual factors for significantly intense reflections | 0.135 |
| Weighted residual factors for all reflections included in the refinement | 0.1491 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.916 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2020333.cif 2020333.hkl |
| 181873 | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/03 |
2020333.cif 2020333.hkl |
| 176622 | 2016-02-17 | cif/ Updating files of 2020333, 2020334, 2020335, 2020336, 2020337 Original log message: Adding full bibliography for 2020333--2020337.cif. |
2020333.cif 2020333.hkl |
| 176571 | 2016-02-17 | cif/ Updating files of 2020333, 2020334, 2020335, 2020336, 2020337 Original log message: Adding full bibliography for 2020333--2020337.cif. |
2020333.cif 2020333.hkl |
| 171737 | 2015-12-25 | cif/ hkl/ Adding structures of 2020333, 2020334, 2020335, 2020336, 2020337 via cif-deposit CGI script. |
2020333.cif 2020333.hkl |
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Users of the data should acknowledge the original authors of the
structural data.