Crystallography Open Database

Information card for entry 4115938

Preview

Coordinates	4115938.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	8,8,9,9,10,10-hexafluoro-trans-1,2,4,14-tetramethyl-3,15-dithiatetracyclo[10 .3.0 pentadeca-4,6(7),11(12),13-tetraene
Formula	C17 H14 F6 S2
Calculated formula	C17 H14 F6 S2
SMILES	S1[C@@]2(C(=C3C(F)(F)C(F)(F)C(F)(F)C3=C3[C@]2(SC(=C3)C)C)C=C1C)C.S1[C@]2(C(=C3C(F)(F)C(F)(F)C(F)(F)C3=C3[C@@]2(SC(=C3)C)C)C=C1C)C
Title of publication	X-ray Crystallographic Study on Single-Crystalline Photochromism of Bis(2,5-dimethyl-3-thienyl)perfluorocyclopentene
Authors of publication	Taro Yamada; Seiya Kobatake; Keishi Muto; Masahiro Irie
Journal of publication	Journal of the American Chemical Society
Year of publication	2000
Journal volume	122
Pages of publication	1589 - 1592
a	6.2192 ± 0.0009 Å
b	24.52 ± 0.004 Å
c	11.3026 ± 0.0016 Å
α	90°
β	103.667 ± 0.003°
γ	90°
Cell volume	1674.8 ± 0.4 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.0516
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.0976
Weighted residual factors for all reflections included in the refinement	0.1022
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
178930 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/59.	4115938.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115938.cif
70502	2012-12-26	cif/ Adding structures of 4115938 via cif-deposit CGI script.	4115938.cif