Crystallography Open Database

Information card for entry 2022631

2022630 << 2022631 >> 2022632

Preview

Coordinates	2022631.cif
Structure factors	2022631.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Bis[<i>N</i>-(2-hydroxyethyl)-<i>N</i>-methyldithiocarbamato-κ^2^<i>S</i>,<i>S</i>'](3-hydroxypyridine-κ<i>N</i>)zinc
Formula	C13 H21 N3 O3 S4 Zn
Calculated formula	C13 H21 N3 O3 S4 Zn
SMILES	[Zn]12(SC(=[S]1)N(CCO)C)([S]=C(S2)N(CCO)C)[n]1cc(O)ccc1
Title of publication	Bis(N,N-diethyldithiocarbamato-κ2S,S')(3-hydroxypyridine-κN)zinc and bis[N-(2-hydroxyethyl)-N-methyldithiocarbamato-κ2S,S'](3-hydroxypyridine-κN)zinc: crystal structures and Hirshfeld surface analysis
Authors of publication	Jotani, Mukesh M.; Arman, Hadi D.; Poplaukhin, Pavel; Tiekink, Edward R. T.
Journal of publication	Acta Crystallographica, Section E: Crystallographic Communications
Year of publication	2016
Journal volume	72
Journal issue	12
Pages of publication	1700 - 1709
a	8.8645 ± 0.0019 Å
b	9.956 ± 0.002 Å
c	11.473 ± 0.003 Å
α	102.154 ± 0.004°
β	106.989 ± 0.004°
γ	93.466 ± 0.003°
Cell volume	938.6 ± 0.4 Å³
Cell temperature	98 ± 2 K
Ambient diffraction temperature	98 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0325
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0788
Weighted residual factors for all reflections included in the refinement	0.0795
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
276684 (current)	2022-07-06	cif/ hkl/ Adding structures of 2022631 via cif-deposit CGI script.	2022631.cif 2022631.hkl