Crystallography Open Database

Information card for entry 2311378

Preview

Coordinates	2311378.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>cis</i>-Bis[4-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylidene)hydrazinecarbothioamidato-κ^2^<i>N</i>^1^,<i>S</i>]nickel(II) dimethylformamide monosolvate
Formula	C27 H35 N7 Ni O S2
Calculated formula	C27 H35 N7 Ni O S2
SMILES	C1(CCCc2c1cccc2)=[N]1N=C(NC)S[Ni]21[N](=C1CCCc3c1cccc3)N=C(NC)S2.C(=O)N(C)C
Title of publication	A new example of intra-molecular C-H⋯Ni anagostic inter-actions: synthesis, crystal structure and Hirshfeld analysis of <i>cis</i>-bis-[4-methyl-2-(1,2,3,4-tetra-hydro-naphthalen-1-yl-idene)hydrazinecarbo-thio-amidato-κ<sup>2</sup><i>N</i><sup>1</sup>,<i>S</i>]nickel(II) di-methyl-formamide monosolvate.
Authors of publication	de Oliveira, Adriano Bof; Beck, Johannes; Mellone, Sônia Elizabeth Brown S; Daniels, Jörg
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 6
Pages of publication	859 - 863
a	12.5864 ± 0.0003 Å
b	11.6273 ± 0.0003 Å
c	19.1271 ± 0.0005 Å
α	90°
β	90.529 ± 0.001°
γ	90°
Cell volume	2799.05 ± 0.12 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.0551
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.0737
Weighted residual factors for all reflections included in the refinement	0.0809
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
245837 (current)	2019-12-25	cif/ Adding structures of 2311378 via cif-deposit CGI script.	2311378.cif