Crystallography Open Database

Information card for entry 7204771

7204770 << 7204771 >> 7204772

Preview

Coordinates	7204771.cif
Original paper (by DOI)	HTML
External links	ChemSpider

Structure parameters

Chemical name	1-(4-methoxytetrafluorophenyl)-2-phenylacetylene
Formula	C15 H8 F4 O
Calculated formula	C15 H8 F4 O
SMILES	O(c1c(F)c(F)c(c(F)c1F)C#Cc1ccccc1)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	7.413 ± 0.002 Å
b	12.941 ± 0.005 Å
c	12.868 ± 0.005 Å
α	90°
β	100.85 ± 0.02°
γ	90°
Cell volume	1212.4 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0596
Residual factor for significantly intense reflections	0.0542
Weighted residual factors for significantly intense reflections	0.143
Weighted residual factors for all reflections included in the refinement	0.1488
Goodness-of-fit parameter for all reflections included in the refinement	1.102
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	7204771.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.	7204771.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.	7204771.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"	7204771.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7204771.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7204771.cif
11752	2011-02-18	cif/7/ Redepositing RSC CIFs that were formally processed with an old version of cif_fix_values script.	7204771.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.	7204771.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/.	7204771.cif