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Information card for entry 2100202
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| Coordinates | 2100202.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | ChemSpider; DrugBank; PubChem; Wikipedia |
| Common name | caffeine |
|---|---|
| Chemical name | 1,3,7-Trimethylpurine-2,6-dione |
| Formula | C8 H10 N4 O2 |
| Calculated formula | C24 H30 N12 O6 |
| Title of publication | <i>Ab initio</i> structure determination of the high-temperature phase of anhydrous caffeine by X-ray powder diffraction |
| Authors of publication | Derollez, Patrick; Correia, Natália T.; Danède, Florence; Capet, Frédéric; Affouard, Frédéric; Lefebvre, Jacques; Descamps, Marc |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2005 |
| Journal volume | 61 |
| Journal issue | 3 |
| Pages of publication | 329 - 334 |
| a | 14.9372 ± 0.0005 Å |
| b | 14.9372 ± 0.0005 Å |
| c | 6.898 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 1332.88 ± 0.07 Å3 |
| Cell temperature | 278 K |
| Number of distinct elements | 4 |
| Space group number | 161 |
| Hermann-Mauguin space group symbol | R 3 c :H |
| Hall space group symbol | R 3 -2"c |
| Diffraction radiation wavelength | 1.54056 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 203178 (current) | 2017-11-14 | cif/ Changing the values of the '_atom_type_symbol' data item to match those of the _atom_site_type_symbol data item in entry 2100202. |
2100202.cif |
| 203177 | 2017-11-14 | cif/2/10/02/ Updating the _chemical_name_systematic data item value in entry 2100202. |
2100202.cif |
| 202023 | 2017-10-15 | cod/ Marking COD entries in range 2 that are known to be related to PubChem entries using the _cod_related_entry data loop. |
2100202.cif |
| 202021 | 2017-10-15 | cif/ Marking COD entries that are known to be related to DrugBank entries using the _cod_related_entry data loop. |
2100202.cif |
| 201972 | 2017-10-13 | cif/ Marking COD entries in range 2/10 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2100202.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2100202.cif |
| 91933 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs. |
2100202.cif |
| 32112 | 2012-02-03 | cif/: committing an update of 45+ thous files, with information appended from the originals. | 2100202.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2100202.cif |
| 26029 | 2011-09-17 | cif/2/ Reverting changes of revision 25271: ( cd cif/2/; svn merge -r25271:25270 . ) The problem was that the reprocessed files from IUCr, although were more complete, "resurrected" data errors that were corrected in the previous recisions. The additional data that have been extracted during the reprocessing will have to be merged without overwriting the existing values in COD files, except some explicit and controlled cases (such as publication titles and chemical names). |
2100202.cif |
| 25271 | 2011-09-10 | cif/2/ Adding reporocessed IUCr CIFs for the years 1980-2010. The CIFs now contain more complete bibliography, substance names, correctly unfolded text fields (using the CIF line unfolding protocol), explicitely set cell angles, and _cod_data_source_block fields. |
2100202.cif |
| 5310 | 2011-01-02 | cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case. |
2100202.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. |
2100202.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. |
2100202.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/' |
2100202.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
2100202.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. |
2100202.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) |
2100202.cif |
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Users of the data should acknowledge the original authors of the
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