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Information card for entry 8100130
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| Coordinates | 8100130.cif |
|---|---|
| External links | ChemSpider |
| Formula | C17 H16 F2 O2 |
|---|---|
| Calculated formula | C17 H16 F2 O2 |
| SMILES | Fc1c(c2ccc(CCC(C(=O)O)C)cc2)ccc(F)c1 |
| Title of publication | Crystal structure of 4-(2',4'-difluorobiphenyl-4-yl)-2-methylbutanoic acid, F~2~C~16~H~15~COOH, deoxoflobufen |
| Authors of publication | Bulej, Petr; Kuchař, Miroslav; Hušák, Michal; Kratochvíl, Bohumil; Jegorov, Alexandr |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2004 |
| Journal volume | 219 |
| Journal issue | 3 |
| Pages of publication | 297 - 298 |
| a | 6.0045 ± 0.0007 Å |
| b | 10.551 ± 0.003 Å |
| c | 12.503 ± 0.003 Å |
| α | 80.57 ± 0.02° |
| β | 87.32 ± 0.01° |
| γ | 73.91 ± 0.02° |
| Cell volume | 750.8 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202018 (current) | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8100130.cif |
| 130149 | 2015-01-27 | cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command. |
8100130.cif |
| 107141 | 2014-03-18 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8100130.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8100130.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. |
8100130.cif |
| 23 | 2008-01-27 | Removed characters with the high-bit set from all COD CIF files, using the following commands: ff \*.cif \ | xargs -n1 perl -ne 'print $ARGV,"\n" and last if /[\177-\377]/' \ | tee have-high-bit-chars.lst cat have-high-bit-chars.lst \ | xargs -t -n1 -iI sh -c 'iconv -f latin1 I \ | utf8-to-cif \ | perl -pe "s/€/\\\\/g" \ | fold -w 79 -s > I.tmp; mv I.tmp I' Afterwards, some file were corrected manually, to remove one remaining \177 character, and to fix single-quoted lines that became too long and were folded. |
8100130.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/' |
8100130.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
8100130.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. |
8100130.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) |
8100130.cif |
All data in the COD and the database itself are dedicated to the
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.
Users of the data should acknowledge the original authors of the
structural data.