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Information card for entry 5000159
Preview
| Coordinates | 5000159.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H18 O2 |
|---|---|
| Calculated formula | C8 H18 O2 |
| Title of publication | Distortion of "tetrahedral" C~3v~ coordination in the R~3~C‒O moiety due to the reduction of molecular symmetry: X-ray, conformational, and quantum-chemical study |
| Authors of publication | Slovokhotov, Yu. L.; Timofeeva, T. V.; Antipin, M. Yu.; Struchkov, Yu. T. |
| Journal of publication | Journal of Molecular Structure |
| Year of publication | 1984 |
| Journal volume | 112 |
| Journal issue | 1-2 |
| Pages of publication | 127 - 140 |
| a | 8.181 ± 0.005 Å |
| b | 11.833 ± 0.007 Å |
| c | 10.392 ± 0.006 Å |
| α | 90° |
| β | 100.17 ± 0.05° |
| γ | 90° |
| Cell volume | 990.2 Å3 |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
5000159.cif |
| 175423 | 2016-02-02 | cif/5/00/ (antanas@kurmis) Updating bibliography for entries 5000155, 5000156, 5000157, 5000158, 5000159. |
5000159.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
5000159.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. |
5000159.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. |
5000159.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/' |
5000159.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
5000159.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. |
5000159.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) |
5000159.cif |
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Users of the data should acknowledge the original authors of the
structural data.