Crystallography Open Database

Information card for entry 4501980

4501979 << 4501980 >> 4501981

Preview

Coordinates	4501980.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H12 F4 N4
Calculated formula	C28 H12 F4 N4
Title of publication	Fluorobenzonitriles: Influence of the Substitution Pattern on Melting and Crystallization Properties
Authors of publication	Vasylyeva, Vera; Merz, Klaus
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	10
Pages of publication	4250
a	7.1005 ± 0.0014 Å
b	13.201 ± 0.003 Å
c	7.0522 ± 0.0014 Å
α	90°
β	115.11 ± 0.03°
γ	90°
Cell volume	598.6 ± 0.3 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1021
Residual factor for significantly intense reflections	0.0895
Weighted residual factors for significantly intense reflections	0.2397
Weighted residual factors for all reflections included in the refinement	0.247
Goodness-of-fit parameter for all reflections included in the refinement	1.266
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179550 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/19.	4501980.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501980.cif
36190	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4501980 via cif-deposit CGI script.	4501980.cif