Crystallography Open Database

Information card for entry 7245941

Preview

Coordinates	7245941.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H6 N4 S3
Calculated formula	C11 H6 N4 S3
Title of publication	New charge-transfer complexes of 1,2,5-chalcogenadiazoles with tetrathiafulvalenes
Authors of publication	Chulanova, Elena A.; Radiush, Ekaterina A.; Balmohammadi, Yaser; Beckmann, Jens; Grabowsky, Simon; Zibarev, Andrey V.
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	3
Pages of publication	391 - 402
a	11.0656 ± 0.0004 Å
b	8.8374 ± 0.0003 Å
c	12.0606 ± 0.0004 Å
α	90°
β	104.261 ± 0.002°
γ	90°
Cell volume	1143.07 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
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	0.0689
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.1171
Weighted residual factors for all reflections included in the refinement	0.1254
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
281462 (current)	2023-03-04	cif/ Updating files of 7245938, 7245939, 7245940, 7245941, 7245942 Original log message: Adding full bibliography for 7245938--7245942.cif.	7245941.cif
279656	2022-12-01	cif/ Adding structures of 7245938, 7245939, 7245940, 7245941, 7245942 via cif-deposit CGI script.	7245941.cif