Crystallography Open Database

Information card for entry 1560105

Preview

Coordinates	1560105.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	guanidinium thiocyanate
Formula	C2 H6 N4 S
Calculated formula	C2 H6 N4 S
SMILES	[S-]C#N.NC(=[NH2+])N
Title of publication	Controlling multiple orderings in metal thiocyanate molecular perovskites Ax{Ni[Bi(SCN)6]}
Authors of publication	Lee, Jie Yie; Ling, Sanliang; Argent, Stephen P.; Senn, Mark S.; Cañadillas-Delgado, Laura; Cliffe, Matthew J.
Journal of publication	Chemical Science
Year of publication	2021
Journal volume	12
Journal issue	10
Pages of publication	3516 - 3525
a	6.9352 ± 0.0006 Å
b	7.0096 ± 0.0005 Å
c	12.3675 ± 0.0007 Å
α	90.894 ± 0.005°
β	104.311 ± 0.007°
γ	101.787 ± 0.007°
Cell volume	568.89 ± 0.08 Å³
Cell temperature	120.01 ± 0.1 K
Ambient diffraction temperature	120.01 ± 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	0.0984
Residual factor for significantly intense reflections	0.0898
Weighted residual factors for significantly intense reflections	0.2571
Weighted residual factors for all reflections included in the refinement	0.2627
Goodness-of-fit parameter for all reflections included in the refinement	1.126
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
263673 (current)	2021-04-05	cif/ Updating files of 1560103, 1560104, 1560105, 1560106, 1560107, 1560108, 1560109 Original log message: Adding full bibliography for 1560103--1560109.cif.	1560105.cif
261012	2021-01-17	cif/ Adding structures of 1560103, 1560104, 1560105, 1560106, 1560107, 1560108, 1560109 via cif-deposit CGI script.	1560105.cif