Crystallography Open Database

Information card for entry 2312673

Preview

Coordinates	2312673.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	3,3'-Bis(methylsulfanyl)-1,1'-(1,3-phenylene)bis(1<i>H</i>-1,3-benzodiazol-3-ium) bis(trifluoromethanesulfonate)
Formula	C26 H24 F6 N4 O6 S4
Calculated formula	C26 H24 F6 N4 O6 S4
Title of publication	Chalcogen bonding in the solid-state structures of 1,3-bis(benzimidazoliumyl)benzene-based chalcogen-bonding donors.
Authors of publication	Steinke, Tim; Engelage, Elric; Huber, Stefan M.
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2023
Journal volume	79
Journal issue	Pt 2
Pages of publication	26 - 35
a	7.7776 ± 0.0002 Å
b	22.5823 ± 0.0006 Å
c	18.2338 ± 0.0005 Å
α	90°
β	99.329 ± 0.002°
γ	90°
Cell volume	3160.16 ± 0.15 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	169.99 ± 0.1 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	0.0834
Residual factor for significantly intense reflections	0.073
Weighted residual factors for significantly intense reflections	0.1981
Weighted residual factors for all reflections included in the refinement	0.2053
Goodness-of-fit parameter for all reflections included in the refinement	1.094
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
295687 (current)	2024-10-31	cif/ Adding structures of 2312673, 2312674, 2312675, 2312676 via cif-deposit CGI script.	2312673.cif