Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2020562
Preview
Coordinates | 2020562.cif |
---|---|
Structure factors | 2020562.hkl |
Original paper (by DOI) | HTML |
Chemical name | 2,4,6-Triaminopyrimidinium 6-methoxymethyl-2-thiouracilate‒6-methoxymethyl-2-thiouracil (1/1) |
---|---|
Formula | C16 H23 N9 O4 S2 |
Calculated formula | C16 H23 N9 O4 S2 |
Title of publication | 6-Propyl-2-thiouracil <i>versus</i> 6-methoxymethyl-2-thiouracil: enhancing the hydrogen-bonded synthon motif by replacement of a methylene group with an O atom |
Authors of publication | Hützler, Wilhelm Maximilian; Egert, Ernst; Bolte, Michael |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2016 |
Journal volume | 72 |
Journal issue | 8 |
a | 6.8086 ± 0.0004 Å |
b | 8.1414 ± 0.0005 Å |
c | 18.6651 ± 0.0014 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1034.64 ± 0.12 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 5 |
Space group number | 17 |
Hermann-Mauguin space group symbol | P 2 2 21 |
Hall space group symbol | P 2c 2 |
Residual factor for all reflections | 0.0244 |
Residual factor for significantly intense reflections | 0.0239 |
Weighted residual factors for significantly intense reflections | 0.062 |
Weighted residual factors for all reflections included in the refinement | 0.0623 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.128 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
184562 (current) | 2016-07-21 | cif/ hkl/ Adding structures of 2020556, 2020557, 2020558, 2020559, 2020560, 2020561, 2020562 via cif-deposit CGI script. |
2020562.cif 2020562.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.