Crystallography Open Database

Information card for entry 1508962

Preview

Coordinates	1508962.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1-(1-methylphenyl)-2-(2-cyano-1,5- dimethyl-4-pyrryl)perfluorocyclopentene
Formula	C19 H14 F6 N2
Calculated formula	C19 H14 F6 N2
SMILES	FC1(F)C(=C(C(F)(F)C1(F)F)c1c(C)n(c(c1)C#N)C)c1c(cccc1)C
Title of publication	Photochromism of asymmetrical diarylethenes with a pyrrole unit: effects of aromatic stabilization energies of aryl rings.
Authors of publication	Liu, Gang; Pu, Shouzhi; Wang, Renjie
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	5
Pages of publication	980 - 983
a	16.571 ± 0.003 Å
b	13.208 ± 0.003 Å
c	8.2626 ± 0.0017 Å
α	90°
β	90.383 ± 0.002°
γ	90°
Cell volume	1808.4 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1535
Residual factor for significantly intense reflections	0.0717
Weighted residual factors for significantly intense reflections	0.192
Weighted residual factors for all reflections included in the refinement	0.2481
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1508962.cif
75518	2013-03-10	cif/ Adding structures of 1508962 via cif-deposit CGI script.	1508962.cif