Crystallography Open Database

Information card for entry 7051474

Preview

Coordinates	7051474.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C20 H8 F24 N8
Calculated formula	C20 H8 F24 N8
Title of publication	The structure of 3,5-bis(trifluoromethyl)pyrazole in the gas phase and in the solid state
Authors of publication	Alkorta, Ibon; Elguero, Jose; Donnadieu, Bruno; Jaffart, Joëlle; Schagen, David; Limbach, Hans-Heinrich
Journal of publication	New Journal of Chemistry
Year of publication	1999
Journal volume	23
Pages of publication	1231 - 1237
a	8.8547 ± 0.0009 Å
b	10.1535 ± 0.001 Å
c	17.8903 ± 0.0019 Å
α	90.192 ± 0.011°
β	94.987 ± 0.011°
γ	106.811 ± 0.011°
Cell volume	1533.2 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301851 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure.	7051474.cif
133688	2015-03-09	cif/7/05/ (antanas@echidna.ibt.lt) Updating bibliography for CIF 7051474.	7051474.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	7051474.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	7051474.cif
120677	2014-07-23	cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot.	7051474.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7051474.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	7051474.cif
1043	2010-03-18	Fixed tags from unrecognised-tag list	7051474.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.	7051474.cif
142	2008-02-23	20 files corrected.	7051474.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/'	7051474.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7051474.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.	7051474.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)	7051474.cif