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Information card for entry 2100197
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| Coordinates | 2100197.cif |
|---|
| Common name | gamma butyrolactone |
|---|---|
| Formula | C4 H6 O2 |
| Calculated formula | C4 H6 O2 |
| SMILES | O=C1CCCO1 |
| Title of publication | X-Ray powder diffraction structure determination of γ-butyrolactone at 180 K. Phase problem solution from the lattice energy minimization with two independent molecules. |
| Authors of publication | Papoular, Robert J; Allouchi, Hassan; Chagnes, Alexandre; Dzyabchenko, Alexander V; Carre, Bernard; Lemordant, Daniel; Agafonov, Viatcheslav |
| Journal of publication | Acta Crystallographica, Section B |
| Year of publication | 2005 |
| Journal volume | 61 |
| a | 10.1282 ± 0.0004 Å |
| b | 10.2303 ± 0.0005 Å |
| c | 8.31325 ± 0.00035 Å |
| α | 90° |
| β | 93.2908 ± 0.0017° |
| γ | 90° |
| Cell volume | 859.95 ± 0.07 Å3 |
| Cell temperature | 180 K |
| Number of distinct elements | 3 |
| 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 |
|---|---|---|---|
| 176768 (current) | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2100197.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2100197.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. |
2100197.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. |
2100197.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. |
2100197.cif |
| 660 | 2009-04-19 | Adding the missing _atom_site_type_symbol tag into the 2100197.cif entry. |
2100197.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/' |
2100197.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
2100197.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. |
2100197.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) |
2100197.cif |
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Users of the data should acknowledge the original authors of the
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