Crystallography Open Database

Information card for entry 4116179

Preview

Coordinates	4116179.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(S)-1-(2-methyl-5-phenyl-3-thienyl)-2-[2-(3-methyl-1-penten-1-yl) -5-phenyl-3-thienyl]-3,3,4,4,5,5-hexafluorocyclopentene
Formula	C32 H26 F6 S2
Calculated formula	C32 H26 F6 S2
Title of publication	Reversible Diastereoselective Photocyclization of a Diarylethene in a Single-Crystalline Phase
Authors of publication	Tetsuhiro Kodani; Kenji Matsuda; Taro Yamada; Seiya Kobatake; Masahiro Irie
Journal of publication	Journal of the American Chemical Society
Year of publication	2000
Journal volume	122
Pages of publication	9631 - 9637
a	9.399 ± 0.002 Å
b	11.866 ± 0.003 Å
c	24.972 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	2785.1 ± 1.1 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1184
Residual factor for significantly intense reflections	0.066
Weighted residual factors for significantly intense reflections	0.1529
Weighted residual factors for all reflections included in the refinement	0.1781
Goodness-of-fit parameter for all reflections included in the refinement	0.891
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
178932 (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 4/11/61.	4116179.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4116179.cif
70758	2013-01-04	cif/ Adding structures of 4116179 via cif-deposit CGI script.	4116179.cif