Crystallography Open Database

Information card for entry 7241495

Preview

Coordinates	7241495.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H11 N7 O6 S3
Calculated formula	C13 H11 N7 O6 S3
SMILES	S=C1NC(=S)NC(=S)N1.O=n1ccc(N(=O)=O)cc1.O=n1ccc(N(=O)=O)cc1
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	17.0067 ± 0.0003 Å
b	4.5591 ± 0.0001 Å
c	24.5193 ± 0.0003 Å
α	90°
β	108.58 ± 0.002°
γ	90°
Cell volume	1802.02 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0281
Residual factor for significantly intense reflections	0.0256
Weighted residual factors for significantly intense reflections	0.0661
Weighted residual factors for all reflections included in the refinement	0.0675
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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.	7241495.cif
259296	2020-11-29	cif/ Adding structures of 7241492, 7241493, 7241494, 7241495 via cif-deposit CGI script.	7241495.cif