Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2017881
Preview
| Coordinates | 2017881.cif |
|---|---|
| Structure factors | 2017881.hkl |
| Original IUCr paper | HTML |
| Common name | thiamiine iodide |
|---|---|
| Chemical name | 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl- 1,3-thiazol-3-ium iodide 1.25-hydrate |
| Formula | C12 H19.5 I N4 O2.25 S |
| Calculated formula | C12 H19.5 I N4 O2.25 S |
| Title of publication | Interaction of thiamine with anions in the triclinic form of thiamine iodide: 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium iodide 1.25-hydrate |
| Authors of publication | Li, Shu-Qiang; Hu, Ning-Hai |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o581 - o584 |
| a | 11.9437 ± 0.001 Å |
| b | 12.5913 ± 0.0012 Å |
| c | 13.8768 ± 0.0013 Å |
| α | 104.9 ± 0.001° |
| β | 100.968 ± 0.002° |
| γ | 115.129 ± 0.001° |
| Cell volume | 1715.6 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0627 |
| Residual factor for significantly intense reflections | 0.0527 |
| Weighted residual factors for significantly intense reflections | 0.1473 |
| Weighted residual factors for all reflections included in the refinement | 0.1563 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180847 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/78. |
2017881.cif 2017881.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2017881.cif 2017881.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017881.cif 2017881.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2017881.cif 2017881.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017881.cif 2017881.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2017881.cif 2017881.hkl |
| 5759 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2017876, 2017877, 2017878, 2017879, 2017880, 2017881, 2017882, 2017883, 2017884, 2017885 via cif-deposit CGI script. |
2017881.cif |
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.