Crystallography Open Database

Information card for entry 2311418

Preview

Coordinates	2311418.cif
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>)'-4-{[(pyridin-4-ylmethylidene)hydrazinylidene}methyl]pyridine-\ κ<i>N</i>^1^)zinc(II)
Formula	C20 H26 N6 O2 S4 Zn
Calculated formula	C20 H26 N6 O2 S4 Zn
SMILES	[Zn]12([S]=C(S1)N(CCO)C)([S]=C(S2)N(CCO)C)[n]1ccc(cc1)/C=N/N=C/c1ccncc1
Title of publication	Bis[<i>N</i>-2-hy-droxy-ethyl,<i>N</i>-methyl-dithio-carbamato-κ<sup>2</sup><i>S</i>,<i>S</i>)'-4-{[(pyridin-4-yl-methyl-idene)hydrazinyl-idene}meth-yl]pyridine-κ<i>N</i><sup>1</sup>)zinc(II): crystal structure and Hirshfeld surface analysis.
Authors of publication	Broker, Grant A.; Jotani, Mukesh M.; Tiekink, Edward R. T.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 10
Pages of publication	1458 - 1464
a	11.499 ± 0.004 Å
b	8.571 ± 0.0019 Å
c	25.945 ± 0.007 Å
α	90°
β	95.515 ± 0.008°
γ	90°
Cell volume	2545.2 ± 1.3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 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	0.0543
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1287
Weighted residual factors for all reflections included in the refinement	0.1322
Goodness-of-fit parameter for all reflections included in the refinement	1.126
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
245869 (current)	2019-12-25	cif/ Adding structures of 2311418 via cif-deposit CGI script.	2311418.cif