Crystallography Open Database

Information card for entry 2311434

Preview

Coordinates	2311434.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(<i>E</i>)-2,6-Dibromo-4-{2-[1-(1<i>H</i>,1<i>H</i>,2<i>H</i>,2<i>H</i>-perfluorooctyl)pyridinium-4-yl]ethenyl}phenolate methanol disolvate
Formula	C23 H20 Br2 F13 N O3
Calculated formula	C23 H20 Br2 F13 N O3
Title of publication	(<i>E</i>)-2,6-Di-bromo-4-{2-[1-(1<i>H</i>,1<i>H</i>,2<i>H</i>,2<i>H</i>-perfluoro-oct-yl)pyridinium-4-yl]ethen-yl}phenolate methanol disolvate, a fluoro-ponytailed solvatochromic dye.
Authors of publication	Fliri, Lukas; Partl, Gabriel; Gelbrich, Thomas; Kahlenberg, Volker; Laus, Gerhard; Schottenberger, Herwig
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 10
Pages of publication	1526 - 1529
a	22.2362 ± 0.0007 Å
b	6.7922 ± 0.0018 Å
c	18.9098 ± 0.0005 Å
α	90°
β	103.989 ± 0.003°
γ	90°
Cell volume	2771.3 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0556
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.0948
Weighted residual factors for all reflections included in the refinement	0.1059
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
245882 (current)	2019-12-25	cif/ Adding structures of 2311434 via cif-deposit CGI script.	2311434.cif