Crystallography Open Database

Information card for entry 1564483

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Coordinates	1564483.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H40 N8 Ni O3 S2
Calculated formula	C43 H40 N8 Ni O3 S2
SMILES	[Ni]123([n]4ccccc4C(=[N]1N=C(c1ccccc1)C(=N[N]2=C(c1ccccc1)c1[n]3cccc1)c1ccccc1)c1ccccc1)(N=C=S)N=C=S.OC.OC.OC
Title of publication	New metal chelate constructed from Ni(NCS)2 and 1,2-diphenyl-1,2-bis((phenyl(pyridin-2-yl)methylene)hydrazono)ethane
Authors of publication	Mahmoudi, Ghodrat; Zangrando, Ennio; Frontera, Antonio; Gurbanov, Atash V.; Safin, Damir A.
Journal of publication	Inorganica Chimica Acta
Year of publication	2020
Journal volume	509
Pages of publication	119707
a	14.8071 ± 0.0007 Å
b	9.117 ± 0.0004 Å
c	31.0718 ± 0.0015 Å
α	90°
β	100.694 ± 0.003°
γ	90°
Cell volume	4121.7 ± 0.3 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 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	0.0781
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.095
Weighted residual factors for all reflections included in the refinement	0.1086
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
268325 (current)	2021-08-31	cif/ Adding structures of 1564483 via cif-deposit CGI script.	1564483.cif