Crystallography Open Database

Information card for entry 7245953

Preview

Coordinates	7245953.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H19 N3 S2
Calculated formula	C9 H19 N3 S2
SMILES	s1c(nnc1[S-])C.[NH+](CC)(CC)CC
Title of publication	Investigation of the role of hydrogen bonding in ionic liquid-like salts with both N- and S-soft donors
Authors of publication	Renier, Olivier; Bousrez, Guillaume; Smetana, Volodymyr; Mudring, Anja-Verena; Rogers, Robin D.
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	4
Pages of publication	530 - 540
a	10.9568 ± 0.0006 Å
b	13.7361 ± 0.0007 Å
c	16.5427 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2489.7 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0341
Residual factor for significantly intense reflections	0.03
Weighted residual factors for significantly intense reflections	0.0637
Weighted residual factors for all reflections included in the refinement	0.0652
Goodness-of-fit parameter for all reflections included in the refinement	1.153
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
281436 (current)	2023-03-04	cif/ Updating files of 7245951, 7245952, 7245953, 7245954, 7245955 Original log message: Adding full bibliography for 7245951--7245955.cif.	7245953.cif
279707	2022-12-06	cif/ Adding structures of 7245951, 7245952, 7245953, 7245954, 7245955 via cif-deposit CGI script.	7245953.cif