Crystallography Open Database

Information card for entry 2312674

Preview

Coordinates	2312674.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	3,3'-Bis(methylselanyl)-1,1'-(1,3-phenylene)bis(1<i>H</i>-1,3-benzodiazol-3-ium) bis(trifluoromethanesulfonate) 1,2-dichloroethane hemisolvate
Formula	C27 H26 Cl F6 N4 O6 S2 Se2
Calculated formula	C27 H26 Cl F6 N4 O6 S2 Se2
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	9.3672 ± 0.0001 Å
b	13.3265 ± 0.0002 Å
c	13.6445 ± 0.0001 Å
α	102.515 ± 0.001°
β	93.231 ± 0.001°
γ	96.198 ± 0.001°
Cell volume	1647.49 ± 0.03 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 0.1 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0513
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.1244
Weighted residual factors for all reflections included in the refinement	0.1272
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation probe	x-ray
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
295687 (current)	2024-10-31	cif/ Adding structures of 2312673, 2312674, 2312675, 2312676 via cif-deposit CGI script.	2312674.cif