Crystallography Open Database

Information card for entry 7245160

Preview

Coordinates	7245160.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H22 Cl N O7 S2
Calculated formula	C24 H22 Cl N O7 S2
SMILES	Clc1ccc(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	7.473 ± 0.0001 Å
b	7.6103 ± 0.0002 Å
c	21.7932 ± 0.0004 Å
α	94.377 ± 0.002°
β	100.099 ± 0.002°
γ	97.933 ± 0.002°
Cell volume	1202.1 ± 0.04 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	0.0306
Residual factor for significantly intense reflections	0.0287
Weighted residual factors for significantly intense reflections	0.0733
Weighted residual factors for all reflections included in the refinement	0.0746
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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.	7245160.cif