Crystallography Open Database

Information card for entry 1513083

Preview

Coordinates	1513083.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H18 F6 S8
Calculated formula	C23 H18 F6 S8
SMILES	CC1=C(SC(=C2SC(=C(S2)C)C)S1)C1=C(C2=C(C)SC(=C3SC(=C(S3)C)C)S2)C(C(C1(F)F)(F)F)(F)F
Title of publication	Diarylethene Photoswitches Featuring Tetrathiafulvalene-Containing Aryl Units
Authors of publication	Castellanos, Sonia; Grubert, Lutz; Stößer, Reinhard; Hecht, Stefan
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2013
Journal volume	117
Journal issue	45
Pages of publication	23529
a	8.7188 ± 0.0014 Å
b	11.3511 ± 0.0015 Å
c	14.6792 ± 0.0018 Å
α	78.45 ± 0.011°
β	74.701 ± 0.011°
γ	89.477 ± 0.012°
Cell volume	1371.4 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.09
Residual factor for significantly intense reflections	0.0694
Weighted residual factors for significantly intense reflections	0.1864
Weighted residual factors for all reflections included in the refinement	0.1922
Goodness-of-fit parameter for all reflections included in the refinement	1.149
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.	1513083.cif
132068	2015-02-19	cif/1/51/30/ (antanas@koala.ibt.lt) Fixing author name for CIFs 1513083, 1513084.	1513083.cif
91677	2013-12-13	cif/ Adding structures of 1513083 via cif-deposit CGI script.	1513083.cif