Crystallography Open Database

Information card for entry 7227930

Preview

Coordinates	7227930.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5-diphenylamino-2-(4-pyridinium)thiazole?THF
Formula	C30 H26 F3 N3 O3.5 S2
Calculated formula	C30 H26 F3 N3 O3.5 S2
Title of publication	Pyridinium 5-aminothiazoles: specific photophysical properties and vapochromism in halogenated solvents
Authors of publication	Yamaguchi, Kirara; Murai, Toshiaki; Tsuchiya, Yuki; Miwa, Yohei; Kutsumizu, Shoichi; Sasamori, Takahiro; Tokitoh, Norihiro
Journal of publication	RSC Adv.
Year of publication	2017
Journal volume	7
Journal issue	29
Pages of publication	18132
a	44.6818 ± 0.0013 Å
b	7.1241 ± 0.0003 Å
c	18.747 ± 0.001 Å
α	90°
β	111.205 ± 0.0016°
γ	90°
Cell volume	5563.5 ± 0.4 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0892
Residual factor for significantly intense reflections	0.0754
Weighted residual factors for significantly intense reflections	0.2127
Weighted residual factors for all reflections included in the refinement	0.2255
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
194498 (current)	2017-03-25	cif/ Adding structures of 7227930, 7227931 via cif-deposit CGI script.	7227930.cif