Crystallography Open Database

Information card for entry 2312535

Preview

Coordinates	2312535.cif
Original IUCr paper	HTML

Structure parameters

Formula	C39 H31 Cl8 N7 O2 S3
Calculated formula	C39 H31 Cl8 N7 O2 S3
SMILES	Clc1c(C(OCc2c(Cl)cc(Cl)cc2)Cn2cncc2)ccc(Cl)c1.Clc1c(C(OCc2c(Cl)cc(Cl)cc2)Cn2c[nH+]cc2)ccc(Cl)c1.S=C1NC(=S)NC([S-])=N1
Title of publication	Supramolecular architectures in multicomponent crystals of imidazole-based drugs and trithiocyanuric acid.
Authors of publication	Ben, Anna; Hoelm, Marta; Chęcińska, Lilianna
Journal of publication	Acta crystallographica Section B, Structural science, crystal engineering and materials
Year of publication	2024
Journal volume	80
Journal issue	4
Pages of publication	294 - 304
a	8.7764 ± 0.0003 Å
b	15.8851 ± 0.0006 Å
c	16.5229 ± 0.0006 Å
α	88.869 ± 0.003°
β	80.569 ± 0.003°
γ	74.929 ± 0.003°
Cell volume	2193.6 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.056
Residual factor for significantly intense reflections	0.0481
Weighted residual factors for significantly intense reflections	0.1371
Weighted residual factors for all reflections included in the refinement	0.1424
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation probe	x-ray
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
293979 (current)	2024-08-07	cif/ Updating files of 2312533, 2312534, 2312535 Original log message: Adding full bibliography for 2312533--2312535.cif.	2312535.cif
292727	2024-07-04	cif/ Adding structures of 2312533, 2312534, 2312535 via cif-deposit CGI script.	2312535.cif