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Information card for entry 4505736
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| Coordinates | 4505736.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | vitamine B1 |
|---|---|
| Chemical name | 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4- methylthiazolium chloride monohydrochloride' |
| Formula | C12 H20 Cl2 N4 O2 S |
| Calculated formula | C12 H18 Cl2 N4 O2 S |
| Title of publication | X-ray Diffraction and Solid-State NMR Investigation of the Single-Crystal to Single-Crystal Dehydration of Thiamine Hydrochloride Monohydrate |
| Authors of publication | Te, Ruth L.; Griesser, Ulrich J.; Morris, Kenneth R.; Byrn, Stephen R.; Stowell, Joseph G. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2003 |
| Journal volume | 3 |
| Journal issue | 6 |
| Pages of publication | 997 |
| a | 6.9928 ± 0.0002 Å |
| b | 20.6631 ± 0.001 Å |
| c | 11.7695 ± 0.0005 Å |
| α | 90° |
| β | 98.699 ± 0.002° |
| γ | 90° |
| Cell volume | 1681.05 ± 0.12 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 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 significantly intense reflections | 0.049 |
| Weighted residual factors for all reflections included in the refinement | 0.138 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4505736.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4505736.cif |
| 53724 | 2012-04-20 | cif/ Adding structures of 4505736 via cif-deposit CGI script. |
4505736.cif |
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Users of the data should acknowledge the original authors of the
structural data.