Crystallography Open Database

Information card for entry 7060597

Preview

Coordinates	7060597.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-(4-(5-Methylthiophen-2-yl)pyridin-1-ium-1-yl)-2,5-dioxo-1-(perfluorophenyl)-2,5-dihydro-1H-pyrrol-3-olate
Formula	C20 H9 F5 N2 O3 S
Calculated formula	C20 H9 F5 N2 O3 S
Title of publication	Photophysical properties of 4-(5-methylthiophen-2-yl)pyridinium‒cyclic enolate betaine dyes tuned by control of twisted intramolecular transfer
Authors of publication	Hayashi, Yuichiro; Suzuki, Naoya; Maeda, Takeshi; Fujiwara, Hideki; Yagi, Shigeyuki
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	22
Pages of publication	9770 - 9779
a	15.9055 ± 0.0009 Å
b	7.1059 ± 0.0004 Å
c	16.6403 ± 0.0011 Å
α	90°
β	106.502 ± 0.008°
γ	90°
Cell volume	1803.3 ± 0.2 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 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 significantly intense reflections	0.0408
Weighted residual factors for all reflections included in the refinement	0.0482
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
267210 (current)	2021-07-05	cif/ Updating files of 7060597 Original log message: Adding full bibliography for 7060597.cif.	7060597.cif
264286	2021-04-18	cif/ Adding structures of 7060597 via cif-deposit CGI script.	7060597.cif