Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8101439
Preview
| Coordinates | 8101439.cif |
|---|
| Formula | C10 H26 I K N2 O6 |
|---|---|
| Calculated formula | C5 H13 I0.5 K0.5 N O3 |
| SMILES | [I-].[K+].O=C(C[N+](C)(C)C)[O-].O |
| Title of publication | Crystal structure of betaine potassium iodide dihydrate, (C~5~H~11~NO~2~) ~2~KI · 2H~2~O |
| Authors of publication | Andrade, L. C. R.; Costa, M. M. R.; Paixão, J. A.; Agostinho Moreira, J.; Almeida, A.; Chaves, M. R.; Klöpperpieper, A. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 1999 |
| Journal volume | 214 |
| Journal issue | 1 |
| Pages of publication | 83 - 84 |
| a | 5.653 ± 0.002 Å |
| b | 5.894 ± 0.002 Å |
| c | 14.016 ± 0.01 Å |
| α | 82.23 ± 0.04° |
| β | 82.16 ± 0.04° |
| γ | 73.22 ± 0.02° |
| Cell volume | 440.6 ± 0.4 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 significantly intense reflections | 0.0205 |
| Weighted residual factors for significantly intense reflections | 0.0497 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 130149 (current) | 2015-01-27 | cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command. |
8101439.cif |
| 102812 | 2014-02-22 | cif/8/10/ (antanas@lokys.ibt.lt) Fixing typos in bibliography. |
8101439.cif |
| 102498 | 2014-02-20 | cif/8/10/ (antanas@lokys.ibt.lt) Adding bibliographic information: issue, first page, last page. |
8101439.cif |
| 100406 | 2014-02-06 | cif/8/10/ (antanas@lokys.ibt.lt) Adding volume and issue. |
8101439.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101439.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
8101439.cif |
| 19 | 2008-01-26 | Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif | xargs perl -i -pe 's/\r\n/\n/' |
8101439.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
8101439.cif |
| 13 | 2008-01-13 | Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory. |
8101439.cif |
| 1 | 2007-11-30 | Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29) |
8101439.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.