Crystallography Open Database

Information card for entry 1506675

Preview

Coordinates	1506675.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	-1-[6-(1-oxyl-3-oxide-4,4,5,5-tetramethylimidazolin-2-yl) -2-methylbenzo[b]-thiophen-3-yl]- 2-(2-methylbenzo[b]-thiophen-3-yl)hexafluorocyclopentene
Formula	C30 H25 F6 N2 O2 S2
Calculated formula	C30 H25 F6 N2 O2 S2
Title of publication	Effect of imino nitroxyl and nitronyl nitroxyl groups on the photochromic reactivity of diarylethenes.
Authors of publication	Tanifuji, Naoki; Matsuda, Kenji; Irie, Masahiro
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	17
Pages of publication	3777 - 3780
a	12.705 ± 0.002 Å
b	19.177 ± 0.003 Å
c	11.2498 ± 0.0018 Å
α	90°
β	94.877 ± 0.003°
γ	90°
Cell volume	2731 ± 0.7 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
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	0.0924
Residual factor for significantly intense reflections	0.0661
Weighted residual factors for significantly intense reflections	0.1419
Weighted residual factors for all reflections included in the refinement	0.1572
Goodness-of-fit parameter for all reflections included in the refinement	1.104
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.	1506675.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506675.cif
50493	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506675 via cif-deposit CGI script.	1506675.cif