Crystallography Open Database

Information card for entry 4116105

Preview

Coordinates	4116105.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2a
Chemical name	1,2-bis[6-(1-oxyl-3-oxide-4,4,5,5-tetramethylimidazolin -2-yl)-2-methyl-1-benzothiophen-3-yl]hexafluorocyclopentene
Formula	C37 H36 F6 N4 O4 S2
Calculated formula	C37 H36 F6 N4 O4 S2
Title of publication	A Diarylethene with Two Nitronyl Nitroxides: Photoswitching of Intramolecular Magnetic Interaction
Authors of publication	Kenji Matsuda; Masahiro Irie
Journal of publication	Journal of the American Chemical Society
Year of publication	2000
Journal volume	122
Pages of publication	7195 - 7201
a	11.537 ± 0.005 Å
b	12.256 ± 0.005 Å
c	14.568 ± 0.006 Å
α	85.023 ± 0.008°
β	72.66 ± 0.008°
γ	71.03 ± 0.007°
Cell volume	1859.4 ± 1.4 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2136
Residual factor for significantly intense reflections	0.0859
Weighted residual factors for significantly intense reflections	0.2112
Weighted residual factors for all reflections included in the refinement	0.2704
Goodness-of-fit parameter for all reflections included in the refinement	0.929
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.	4116105.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4116105.cif
70683	2013-01-03	cif/ Adding structures of 4116105 via cif-deposit CGI script.	4116105.cif