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Information card for entry 1560748
Preview
| Coordinates | 1560748.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H20 Cl2 N4 O2 S |
|---|---|
| Calculated formula | C12 H20 Cl2 N4 O2 S |
| SMILES | [Cl-].[Cl-].s1c(CCO)c([n+](Cc2c[nH+]c(nc2N)C)c1)C.O |
| Title of publication | Temperature-Dependent Low-Frequency Vibrations of Thiamine Crystal Containing Hydrated Ions. |
| Authors of publication | Takahashi, Masae; Kowada, Mitsuru; Matsui, Hiroshi; Kwon, Eunsang; Ikemoto, Yuka |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2021 |
| Journal volume | 125 |
| Journal issue | 9 |
| Pages of publication | 1837 - 1844 |
| a | 6.966 ± 0.0012 Å |
| b | 20.504 ± 0.004 Å |
| c | 11.68 ± 0.002 Å |
| α | 90° |
| β | 98.372 ± 0.007° |
| γ | 90° |
| Cell volume | 1650.5 ± 0.5 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.0409 |
| Residual factor for significantly intense reflections | 0.0355 |
| Weighted residual factors for significantly intense reflections | 0.0985 |
| Weighted residual factors for all reflections included in the refinement | 0.1024 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301787 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/56 Each referenced PubChem compound corresponds to the full crystal structure. |
1560748.cif |
| 263598 | 2021-04-04 | cif/ Updating files of 1560748 Original log message: Adding full bibliography for 1560748.cif. |
1560748.cif |
| 262360 | 2021-03-03 | cif/ Adding structures of 1560748 via cif-deposit CGI script. |
1560748.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.