Crystallography Open Database

Information card for entry 7245829

Preview

Coordinates	7245829.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H15 N6 Ni S4
Calculated formula	C16 H15 N6 Ni S4
SMILES	[Ni]12(SC(=C(S2)C#N)C#N)SC(=C(S1)C#N)C#N.n1(c[n+](cc1)C)CCCC
Title of publication	Multi-step phase transition crystal with dielectric constant bistability and temperature-dependent conductivity
Authors of publication	Feng, W. B.; Xu, W.; Duan, H. B.; Zhang, H.
Journal of publication	RSC Advances
Year of publication	2022
Journal volume	12
Journal issue	50
Pages of publication	32475 - 32479
a	10.5716 ± 0.0007 Å
b	7.2583 ± 0.0004 Å
c	26.5198 ± 0.0014 Å
α	90°
β	93.924 ± 0.006°
γ	90°
Cell volume	2030.1 ± 0.2 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 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	0.0388
Residual factor for significantly intense reflections	0.0309
Weighted residual factors for significantly intense reflections	0.06
Weighted residual factors for all reflections included in the refinement	0.0644
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation probe	x-ray
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
279279 (current)	2022-11-15	cif/ Adding structures of 7245829, 7245830 via cif-deposit CGI script.	7245829.cif