Crystallography Open Database

Information card for entry 2311357

Preview

Coordinates	2311357.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Bis{4-methylbenzyl 2-[4-(propan-2-yl)benzylidene]hydrazinecarbodithioato-κ^2^<i>N</i>^2^,<i>S</i>}nickel(II):
Formula	C38 H42 N4 Ni S4
Calculated formula	C38 H42 N4 Ni S4
SMILES	C1(S[Ni]2([N](=Cc3ccc(cc3)C(C)C)N=1)[N](=Cc1ccc(cc1)C(C)C)N=C(S2)SCc1ccc(C)cc1)SCc1ccc(C)cc1
Title of publication	Bis{4-methylbenzyl 2-[4-(propan-2-yl)benzyl-idene]hydrazine-carbodi-thio-ato-κ<sup>2</sup><i>N</i><sup>2</sup>,<i>S</i>}nickel(II): crystal structure and Hirshfeld surface analysis.
Authors of publication	Yusof, Enis Nadia Md; Ravoof, Thahira B. S. A.; Tahir, Mohamed I. M.; 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 3
Pages of publication	397 - 402
a	11.5799 ± 0.0007 Å
b	7.391 ± 0.0003 Å
c	21.9848 ± 0.0016 Å
α	90°
β	103.033 ± 0.007°
γ	90°
Cell volume	1833.1 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.049
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.0779
Weighted residual factors for all reflections included in the refinement	0.0847
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
245821 (current)	2019-12-25	cif/ Adding structures of 2311357 via cif-deposit CGI script.	2311357.cif