Crystallography Open Database

Information card for entry 1506822

Preview

Coordinates	1506822.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	tetrafluoroisophthalonitrile
Chemical name	2,4,5,6-tetrafluoro-1,3-benzenedicarbonitrile
Formula	C16 F8 N4
Calculated formula	C16 F8 N4
Title of publication	Experimental and Theoretical Charge Density Studies of Tetrafluorophthalonitrile and Tetrafluoroisophthalonitrile
Authors of publication	Hibbs, David E.; Overgaard, Jacob; Platts, James A.; Waller, Mark P.; Hursthouse, Michael B.
Journal of publication	The Journal of Physical Chemistry B
Year of publication	2004
Journal volume	108
Journal issue	11
Pages of publication	3663
a	10.411 ± 0.001 Å
b	13.338 ± 0.001 Å
c	21.948 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	3047.7 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.031
Residual factor for significantly intense reflections	0.031
Goodness-of-fit parameter for all reflections included in the refinement	0.58
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506822.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506822.cif
51462	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1506822, 1506823 via cif-deposit CGI script.	1506822.cif