Crystallography Open Database

Information card for entry 7227466

Preview

Coordinates	7227466.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H15 F6 N2 P S8
Calculated formula	C22 H14 F6 N2 P S8
SMILES	C1=CSC(=C2SC=C(c3ccncc3)S2)S1.[P](F)(F)(F)(F)(F)[F-].C1=CSC(=C2SC=C(c3ccncc3)S2)S1
Title of publication	Solid-state structure and electronic states of hydrogen-bonded dimer of pyridyl-substituted tetrathiafulvalene salted with PF6−
Authors of publication	Kanetou, Tomoaki; Tsunashima, Ryo; Hoshino, Norihisa; Akutagawa, Tomoyuki
Journal of publication	RSC Adv.
Year of publication	2017
Journal volume	7
Journal issue	11
Pages of publication	6236
a	28.6106 ± 0.0006 Å
b	6.00201 ± 0.00012 Å
c	16.6897 ± 0.0003 Å
α	90°
β	113.9 ± 0.0008°
γ	90°
Cell volume	2620.22 ± 0.09 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 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 significantly intense reflections	0.0314
Weighted residual factors for all reflections included in the refinement	0.0882
Goodness-of-fit parameter for all reflections included in the refinement	1.137
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7227466.html