Crystallography Open Database

Information card for entry 2311971

2311970 << 2311971 >> 2311972

Preview

Coordinates	2311971.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(Acetone thiosemicarbazone-κ^2^<i>N</i>^1^,<i>S</i>)bis(isothiocyanato-κ<i>N</i>)zinc(II) monohydrate
Formula	C6 H11 N5 O S3 Zn
Calculated formula	C6 H11 N5 O S3 Zn
SMILES	[Zn]1([S]=C(N)N[N]1=C(C)C)(N=C=S)N=C=S.O
Title of publication	New fluorescent compounds based on zinc thiocyanate: influence of structure on spectral properties.
Authors of publication	Swiatkowski, Marcin; Kruszynski, Rafal
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2017
Journal volume	73
Journal issue	Pt 12
Pages of publication	1144 - 1150
a	10.0831 ± 0.0001 Å
b	17.4525 ± 0.0002 Å
c	7.6133 ± 0.0001 Å
α	90°
β	99.48 ± 0.001°
γ	90°
Cell volume	1321.46 ± 0.03 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	6
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	0.0275
Residual factor for significantly intense reflections	0.0252
Weighted residual factors for significantly intense reflections	0.0674
Weighted residual factors for all reflections included in the refinement	0.0688
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
246193 (current)	2019-12-26	cif/ Adding structures of 2311971, 2311972 via cif-deposit CGI script.	2311971.cif