Crystallography Open Database

Information card for entry 4500341

Preview

Coordinates	4500341.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,2-Bis(2-methoxy-5-phenyl-3-thienyl)perfluorocyclopentene (1a)
Formula	C27 H18 F6 O2 S2
Calculated formula	C27 H18 F6 O2 S2
SMILES	s1c(c(cc1c1ccccc1)C1=C(C(F)(F)C(F)(F)C1(F)F)c1c(sc(c1)c1ccccc1)OC)OC
Title of publication	High-Convertible Photochromism of a Diarylethene Single Crystal Accompanying the Crystal Shape Deformation
Authors of publication	Kobatake, Seiya; Hasegawa, Hiroki; Miyamura, Kentaro
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	4
Pages of publication	1223
a	19.381 ± 0.003 Å
b	11.5405 ± 0.0015 Å
c	21.545 ± 0.003 Å
α	90°
β	93.601 ± 0.002°
γ	90°
Cell volume	4809.4 ± 1.2 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 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	0.0519
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.082
Weighted residual factors for all reflections included in the refinement	0.0887
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
179534 (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 4/50/03.	4500341.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500341.cif
34457	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500341 via cif-deposit CGI script.	4500341.cif