Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2019911
Preview
| Coordinates | 2019911.cif |
|---|---|
| Structure factors | 2019911.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-amino-4,6-dimethoxy pyrimidin-1-ium thiobarbiturate dihydrate |
|---|---|
| Formula | C10 H16 N5 O5.75 S |
| Calculated formula | C10 H16 N5 O5.75 S |
| SMILES | c1([nH+]c(cc(n1)OC)OC)N.C1(=S)NC(=O)C=C([O-])N1.O.O |
| Title of publication | Hydrogen bonding patterns in salts of derivatives of aminopyrimidine and thiobarbituric acid |
| Authors of publication | Gomathi, Sundaramoorthy; Nirmalram, Jeyaraman Selvaraj; Muthiah, Packianathan Thomas |
| Journal of publication | Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 2 |
| a | 10.2941 ± 0.0005 Å |
| b | 10.9564 ± 0.0004 Å |
| c | 14.3656 ± 0.0006 Å |
| α | 77.876 ± 0.002° |
| β | 86.712 ± 0.003° |
| γ | 75.243 ± 0.002° |
| Cell volume | 1531.84 ± 0.11 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0663 |
| Residual factor for significantly intense reflections | 0.0448 |
| Weighted residual factors for significantly intense reflections | 0.121 |
| Weighted residual factors for all reflections included in the refinement | 0.1385 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 196234 (current) | 2017-05-05 | cif/2 Fixing Z values and formulae |
2019911.cif 2019911.hkl |
| 181869 | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/99. |
2019911.cif 2019911.hkl |
| 180867 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/99. |
2019911.cif 2019911.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019911.cif 2019911.hkl |
| 134354 | 2015-03-25 | cif/ hkl/ Adding structures of 2019910, 2019911, 2019912 via cif-deposit CGI script. |
2019911.cif 2019911.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.