Crystallography Open Database

Information card for entry 7249780

Preview

Coordinates	7249780.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H14 N8 S6
Calculated formula	C18 H14 N8 S6
Title of publication	The N–H⋯S hydrogen bonding pattern in trithiocyanuric acid in crystalline state: geometric, topological, and energetic analysis of trithiocyanuric acid cocrystals
Authors of publication	Wzgarda-Raj, Kinga; Rybarczyk-Pirek, Agnieszka J.; Palusiak, Marcin
Journal of publication	CrystEngComm
Year of publication	2025
Journal volume	27
Journal issue	6
Pages of publication	784 - 794
a	6.5124 ± 0.0003 Å
b	6.7635 ± 0.0002 Å
c	13.9013 ± 0.0005 Å
α	81.841 ± 0.003°
β	81.532 ± 0.003°
γ	63.93 ± 0.004°
Cell volume	541.95 ± 0.04 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0225
Residual factor for significantly intense reflections	0.0214
Weighted residual factors for significantly intense reflections	0.0559
Weighted residual factors for all reflections included in the refinement	0.0564
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
298200 (current)	2025-03-04	cif/ Updating files of 7249780, 7249781, 7249782, 7249783 Original log message: Adding full bibliography for 7249780--7249783.cif.	7249780.cif
297338	2025-01-16	cif/ Adding structures of 7249780, 7249781, 7249782, 7249783 via cif-deposit CGI script.	7249780.cif