Crystallography Open Database

Information card for entry 7241494

Preview

Coordinates	7241494.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H11 N5 O2 S5
Calculated formula	C13 H11 N5 O2 S5
SMILES	S(Sc1n(=O)cccc1)c1n(=O)cccc1.S=C1NC(=S)NC(=S)N1
Title of publication	The role of sulfur interactions in crystal architecture: experimental and quantum theoretical studies on hydrogen, halogen, and chalcogen bonds in trithiocyanuric acid‒pyridine N-oxide co-crystals
Authors of publication	Wzgarda-Raj, Kinga; Palusiak, Marcin; Wojtulewski, Sławomir; Rybarczyk-Pirek, Agnieszka J.
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	2
Pages of publication	324 - 334
a	9.325 ± 0.0003 Å
b	9.4506 ± 0.0004 Å
c	11.092 ± 0.0004 Å
α	108.119 ± 0.003°
β	91.734 ± 0.003°
γ	112.132 ± 0.004°
Cell volume	848.43 ± 0.06 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	0.0236
Residual factor for significantly intense reflections	0.0218
Weighted residual factors for significantly intense reflections	0.0542
Weighted residual factors for all reflections included in the refinement	0.0553
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
261623 (current)	2021-02-05	cif/ Updating files of 7241492, 7241493, 7241494, 7241495 Original log message: Adding full bibliography for 7241492--7241495.cif.	7241494.cif
259296	2020-11-29	cif/ Adding structures of 7241492, 7241493, 7241494, 7241495 via cif-deposit CGI script.	7241494.cif