Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7212180
Preview
Coordinates | 7212180.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | 1-(4-hydroxy-6-methyl-2-oxo-2H-pyran-3-yl) ethan-1-one thiosemicarbazone di dimethylaminium cation sulfate |
---|---|
Chemical name | 1-(4-hydroxy-6-methyl-2-oxo-2H-pyran-3-yl) ethan-1-one thiosemicarbazone di dimethylaminium cation sulfate |
Formula | C13 H27 N5 O7 S2 |
Calculated formula | C13 H27 N5 O7 S2 |
SMILES | S=C(N/N=C(/c1c(O)cc(oc1=O)C)C)N.[NH2+](C)C.[NH2+](C)C.S(=O)(=O)([O-])[O-] |
Title of publication | The conformational analysis of 2-hydroxyaryl Schiff thiosemicarbazones |
Authors of publication | Krasowska, M.; Kochel, A.; Filarowski, A. |
Journal of publication | CrystEngComm |
Year of publication | 2010 |
Journal volume | 12 |
Journal issue | 6 |
Pages of publication | 1955 |
a | 12.863 ± 0.002 Å |
b | 7.992 ± 0.003 Å |
c | 22.218 ± 0.003 Å |
α | 90° |
β | 118.65 ± 0.02° |
γ | 90° |
Cell volume | 2004.4 ± 0.9 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 | 0.0836 |
Residual factor for significantly intense reflections | 0.0423 |
Weighted residual factors for significantly intense reflections | 0.0908 |
Weighted residual factors for all reflections included in the refinement | 0.1094 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
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/7212180.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.