Crystallography Open Database

Information card for entry 1508961

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Structure parameters

Chemical name	1-(2,5-dimethyl-3-thienyl)-2-(2-cyano-1,5- dimethyl-4-pyrryl)perfluorocyclopentene
Formula	C18 H14 F6 N2 S
Calculated formula	C18 H14 F6 N2 S
SMILES	s1c(cc(C2=C(c3cc(n(c3C)C)C#N)C(F)(F)C(F)(F)C2(F)F)c1C)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	16.432 ± 0.002 Å
b	13.0362 ± 0.0017 Å
c	8.6933 ± 0.0012 Å
α	90°
β	93.67 ± 0.002°
γ	90°
Cell volume	1858.4 ± 0.4 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	5
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	0.0804
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.1192
Weighted residual factors for all reflections included in the refinement	0.1441
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1508961.cif
176729	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.	1508961.cif
75517	2013-03-10	cif/ Adding structures of 1508961 via cif-deposit CGI script.	1508961.cif