Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 5000108
Preview
| Coordinates | 5000108.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | caffeine monohydrate |
|---|---|
| Chemical name | 1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione hydrate |
| Formula | C8 H12 N4 O3 |
| Calculated formula | C8 H10 N4 O3 |
| SMILES | C1(=O)N(C(=O)c2c(N1C)ncn2C)C.O |
| Title of publication | The structures of the pyrimidines and purines. VII. The crystal structure of caffeine |
| Authors of publication | Sutor, D. J. |
| Journal of publication | Acta Crystallographica |
| Year of publication | 1958 |
| Journal volume | 11 |
| Journal issue | 7 |
| Pages of publication | 453 - 458 |
| a | 14.8 ± 0.1 Å |
| b | 16.7 ± 0.1 Å |
| c | 3.97 ± 0.03 Å |
| α | 90° |
| β | 97 ± 5° |
| γ | 90° |
| Cell volume | 973.91 Å3 |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 267935 (current) | 2021-08-04 | cif/5/00/01/ Added the '_chemical_name_common' and '_chemical_name_systematic' data items in entry 5000108. |
5000108.cif |
| 176428 | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_cif_authors_sg_Hall tag with _cod_original_sg_symbol_Hall tag and _cod_cif_authors_sg_H-M tag with _cod_original_sg_symbol_H-M tag in multiple entries sine the replaced tags are deprecated according to the COD CIF dictionary. |
5000108.cif |
| 175365 | 2016-02-01 | cif/5/00/ (antanas@echidna.ibt.lt) Updating bibliography for entries 5000108, 5000136, 5000147, 5000160, 5000172, 5000182. |
5000108.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
5000108.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. |
5000108.cif |
| 853 | 2009-11-16 | cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion. |
5000108.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/' |
5000108.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
5000108.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. |
5000108.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) |
5000108.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.