Crystallography Open Database

Information card for entry 7204776

7204775 << 7204776 >> 7204777

Preview

Coordinates	7204776.cif
Original paper (by DOI)	HTML
External links	ChemSpider

Structure parameters

Chemical name	1-(4-tolyloxytetrafluorophenyl)-2-phenylacetylene
Formula	C21 H12 F4 O
Calculated formula	C21 H12 F4 O
SMILES	O(c1c(F)c(F)c(c(F)c1F)C#Cc1ccccc1)c1ccc(cc1)C
Title of publication	Arene-perfluoroarene interactions in crystal engineering: structural preferences in polyfluorinated tolans
Authors of publication	Smith, Caroline E.; Smith, Philip S.; Thomas, Rhodri Ll.; Robins, Edward G.; Collings, Jonathan C.; Dai, Chaoyang; Scott, Andrew J.; Borwick, Simon; Batsanov, Andrei S.; Watt, Stephen W.; Clark, Stewart J.; Viney, Christopher; Howard, Judith A. K.; Clegg, William; Marder, Todd B.
Journal of publication	Journal of Materials Chemistry
Year of publication	2004
Journal volume	14
Journal issue	3
Pages of publication	413 - 420
a	7.918 ± 0.002 Å
b	5.777 ± 0.002 Å
c	35.872 ± 0.009 Å
α	90°
β	94.32 ± 0.01°
γ	90°
Cell volume	1636.2 ± 0.8 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0467
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.0934
Weighted residual factors for all reflections included in the refinement	0.099
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7204775
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
297167 (current)	2025-01-07	Updated bibliographic information in entries 7204769-7204776.	7204776.cif
202017	2017-10-14	cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	7204776.cif
180378	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/47.	7204776.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	7204776.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7204776.cif
112050	2014-04-29	cod/ (saulius@koala.ibt.lt) Marking 392 files as duplicates of the COD entries (with smaller COD IDs) that had identical title, cell constants and coordinates: mysql -u cod_reader cod -e ' select d1.file, d2.file from data as d1 join data as d2 on ( d1.title = d2.title or d1.title = substr(d2.title,1,length(d2.title)-1) or d2.title = substr(d1.title,1,length(d1.title)-1)) and d1.file < d2.file and d1.a = d2.a and d1.b = d2.b and d1.c = d2.c and d1.vol = d2.vol and (d1.calcformula = d2.calcformula or d1.calcformula is null or d2.calcformula is null) and d1.duplicateof is null and d2.duplicateof is null and d1.optimal is null and d2.optimal is null order by d1.file, d2.file' -NB \ \| xargs -i bash -c ' F1=$(echo {} \| awk "{print \$1}" \| codid2file); F2=$(echo {} \| awk "{print \$2}"\| codid2file); true echo === {} ===; if diff -q <(cif2ref $F1) <(cif2ref $F2) >& /dev/null; then CODID=$(echo {} \| awk "{print \$1}"); echo $CODID is the main entry for $F2; echo "_cod_duplicate_entry $CODID" >> $F2; fi' The localhost `cod` database's table `data` was loaded with the last night's COD `data` dump.	7204776.cif
57020	2012-05-16	smi/5 and cif/7 Adding a few SMILES of subdir 5 Also manually adjusting some "suboptimals" CIF files.	7204776.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7204776.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7204776.cif
3890	2010-12-07	cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/.	7204776.cif