Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7218129
Preview
Coordinates | 7218129.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C24 H32 N6 O4 S2 |
---|---|
Calculated formula | C24 H32 N6 O4 S2 |
SMILES | C(=O)(CSCc1ccc(CSCC(=O)O)cc1)O.c1(nc(C)cc(n1)C)N.c1(nc(cc(n1)C)C)N |
Title of publication | Co-crystal formation between 2-amino-4,6-dimethylpyrimidine and new p-xylylene-bis(thioacetic) acid |
Authors of publication | Ostasz, A.; Łyszczek, R.; Mazur, L.; Tarasiuk, B. |
Journal of publication | CrystEngComm |
Year of publication | 2014 |
Journal volume | 16 |
Journal issue | 44 |
Pages of publication | 10262 |
a | 17.6366 ± 0.0018 Å |
b | 4.8355 ± 0.0005 Å |
c | 15.593 ± 0.0017 Å |
α | 90° |
β | 96.069 ± 0.01° |
γ | 90° |
Cell volume | 1322.3 ± 0.2 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0721 |
Residual factor for significantly intense reflections | 0.0579 |
Weighted residual factors for significantly intense reflections | 0.1489 |
Weighted residual factors for all reflections included in the refinement | 0.1565 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7218129.html
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.