Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2020334
Preview
| Coordinates | 2020334.cif |
|---|---|
| Structure factors | 2020334.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | bis-(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]–2-aminopyridine (2/10/1) |
|---|---|
| Formula | C63 H66 Cl12 N42 O12 |
| Calculated formula | C63 H66 Cl12 N42 O12 |
| 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 | 14.0097 ± 0.0007 Å |
| b | 14.0185 ± 0.0007 Å |
| c | 21.4229 ± 0.0011 Å |
| α | 83.774 ± 0.004° |
| β | 84 ± 0.004° |
| γ | 83.554 ± 0.004° |
| Cell volume | 4137.9 ± 0.4 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 | 0.1692 |
| Residual factor for significantly intense reflections | 0.1358 |
| Weighted residual factors for significantly intense reflections | 0.3639 |
| Weighted residual factors for all reflections included in the refinement | 0.3786 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2020334.cif 2020334.hkl |
| 181873 | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/03 |
2020334.cif 2020334.hkl |
| 176622 | 2016-02-17 | cif/ Updating files of 2020333, 2020334, 2020335, 2020336, 2020337 Original log message: Adding full bibliography for 2020333--2020337.cif. |
2020334.cif 2020334.hkl |
| 176571 | 2016-02-17 | cif/ Updating files of 2020333, 2020334, 2020335, 2020336, 2020337 Original log message: Adding full bibliography for 2020333--2020337.cif. |
2020334.cif 2020334.hkl |
| 171737 | 2015-12-25 | cif/ hkl/ Adding structures of 2020333, 2020334, 2020335, 2020336, 2020337 via cif-deposit CGI script. |
2020334.cif 2020334.hkl |
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.