Crystallography Open Database

Information card for entry 2312534

Preview

Coordinates	2312534.cif
Original IUCr paper	HTML

Structure parameters

Formula	C29 H31.32 Cl2 N7 O4.16 S3
Calculated formula	C29 H31.32 Cl2 N7 O4.16 S3
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	13.0291 ± 0.0001 Å
b	10.9297 ± 0.0001 Å
c	23.8029 ± 0.0003 Å
α	90°
β	102.897 ± 0.001°
γ	90°
Cell volume	3304.12 ± 0.06 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	6
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	0.0612
Residual factor for significantly intense reflections	0.0573
Weighted residual factors for significantly intense reflections	0.1289
Weighted residual factors for all reflections included in the refinement	0.1307
Goodness-of-fit parameter for all reflections included in the refinement	1.131
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	2312534.cif
292727	2024-07-04	cif/ Adding structures of 2312533, 2312534, 2312535 via cif-deposit CGI script.	2312534.cif