Crystallography Open Database

Information card for entry 7245161

Preview

Coordinates	7245161.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H22 I N O7 S2
Calculated formula	C24 H22 I N O7 S2
SMILES	Ic1ccc(C(=O)O)cc1.S(Sc1ccccc1C(=O)O)c1c(C(=O)O)cccc1.O=CN(C)C
Title of publication	Structural systematics in the isomorphous binary co-crystal solvates comprising 2,2'-dithiodibenzoic acid, 4-halobenzoic acid and dimethylformamide (1:1:1), for halide = chloride, bromide and iodide
Authors of publication	Tan, Sang Loon; Lo, Kong Mun; Tan, Yee Seng; Tiekink, Edward R. T.
Journal of publication	CrystEngComm
Year of publication	2022
a	7.454 ± 0.0001 Å
b	7.6771 ± 0.0001 Å
c	22.1343 ± 0.0002 Å
α	93.932 ± 0.001°
β	98.393 ± 0.001°
γ	97.715 ± 0.001°
Cell volume	1236.7 ± 0.03 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0264
Residual factor for significantly intense reflections	0.0257
Weighted residual factors for significantly intense reflections	0.0698
Weighted residual factors for all reflections included in the refinement	0.0704
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
276813 (current)	2022-07-23	cif/ Adding structures of 7245160, 7245161, 7245162 via cif-deposit CGI script.	7245161.cif