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Information card for entry 2020337
Preview
| Coordinates | 2020337.cif |
|---|---|
| Structure factors | 2020337.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-amino-5-bromo-6-methylpyrimidin-4(3<i>H</i>)-one‒2-amino-5-bromo-6-methylpyrimidin-4(1<i>H</i>)-one‒2-amino-6-chloropyrimidin-4(3<i>H</i>)-one (0.635/1/0.365) |
|---|---|
| Formula | C9.64 H11.27 Br1.64 Cl0.37 N6 O2 |
| Calculated formula | C9.635 H11.27 Br1.635 Cl0.365 N6 O2 |
| 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 | 9.27 ± 0.005 Å |
| b | 11.423 ± 0.004 Å |
| c | 12.559 ± 0.007 Å |
| α | 90° |
| β | 98.61 ± 0.04° |
| γ | 90° |
| Cell volume | 1314.9 ± 1.1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1008 |
| Residual factor for significantly intense reflections | 0.0926 |
| Weighted residual factors for significantly intense reflections | 0.1987 |
| Weighted residual factors for all reflections included in the refinement | 0.2021 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.194 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181873 (current) | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/03 |
2020337.cif 2020337.hkl |
| 176622 | 2016-02-17 | cif/ Updating files of 2020333, 2020334, 2020335, 2020336, 2020337 Original log message: Adding full bibliography for 2020333--2020337.cif. |
2020337.cif 2020337.hkl |
| 176571 | 2016-02-17 | cif/ Updating files of 2020333, 2020334, 2020335, 2020336, 2020337 Original log message: Adding full bibliography for 2020333--2020337.cif. |
2020337.cif 2020337.hkl |
| 171737 | 2015-12-25 | cif/ hkl/ Adding structures of 2020333, 2020334, 2020335, 2020336, 2020337 via cif-deposit CGI script. |
2020337.cif 2020337.hkl |
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Users of the data should acknowledge the original authors of the
structural data.