Crystallography Open Database

Information card for entry 8105671

Preview

Coordinates	8105671.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H25 Cl O10 S4
Calculated formula	C35 H25 Cl O10 S4
SMILES	Clc1cc(C(=O)O)ccc1.S(Sc1ccccc1C(=O)O)c1c(C(=O)O)cccc1.S(Sc1ccccc1C(=O)O)c1c(C(=O)O)cccc1
Title of publication	Crystal structure of the co-crystal 2-[(2-carboxyphenyl)disulfanyl]benzoic acid – 3-chlorobenzoic acid (2/1), C35H25ClO10S4
Authors of publication	Tan, Sang Loon; Tiekink, Edward R.T.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2019
Journal volume	234
Journal issue	3
Pages of publication	433 - 436
a	7.9798 ± 0.0002 Å
b	10.2392 ± 0.0003 Å
c	20.6956 ± 0.0004 Å
α	103.632 ± 0.002°
β	96.082 ± 0.002°
γ	96.053 ± 0.002°
Cell volume	1619.14 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0522
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.1388
Weighted residual factors for all reflections included in the refinement	0.1413
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
276747 (current)	2022-07-11	cif/ Adding structures of 8105671 via cif-deposit CGI script.	8105671.cif