Crystallography Open Database

Information card for entry 2243881

Preview

Structure parameters

Chemical name	Bis{<i>N</i>'-[3-(4-nitrophenyl)-1-phenylprop-2-en-1-ylidene]-<i>N</i>-phenylcarbamimidothioato}zinc(II)
Formula	C44 H34 N8 O4 S2 Zn
Calculated formula	C44 H34 N8 O4 S2 Zn
SMILES	[Zn]12(SC(=N[N]1=C(/C=C/c1ccc(N(=O)=O)cc1)c1ccccc1)Nc1ccccc1)SC(=N[N]2=C(/C=C/c1ccc(N(=O)=O)cc1)c1ccccc1)Nc1ccccc1
Title of publication	Bis{<i>N</i>'-[3-(4-nitrophenyl)-1-phenylprop-2-en-1-ylidene]-<i>N</i>-phenylcarbamimidothioato}zinc(II): crystal structure, Hirshfeld surface analysis and computational study
Authors of publication	Tan, Ming Yueh; Kwong, Huey Chong; Crouse, Karen A.; Ravoof, Thahira B. S. A.; Tiekink, Edward R. T.
Journal of publication	Acta Crystallographica Section E
Year of publication	2021
Journal volume	77
Journal issue	8
Pages of publication	839 - 846
a	13.4029 ± 0.0004 Å
b	15.831 ± 0.0004 Å
c	19.6257 ± 0.0006 Å
α	90°
β	107.841 ± 0.003°
γ	90°
Cell volume	3964 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0517
Residual factor for significantly intense reflections	0.0363
Weighted residual factors for significantly intense reflections	0.0782
Weighted residual factors for all reflections included in the refinement	0.0859
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
267816 (current)	2021-07-29	cif/ hkl/ Adding structures of 2243881 via cif-deposit CGI script.	2243881.cif 2243881.hkl