Crystallography Open Database

Information card for entry 2244014

Preview

Coordinates	2244014.cif
Structure factors	2244014.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	{4-Bromo-2-[({<i>N</i>'-[(2-oxidobenzylidene)amino]carbamimidoyl}imino)methyl]phenolato}nickel(II) <i>N</i>,<i>N</i>-dimethylformamide monosolvate monohydrate
Formula	C18 H20 Br N5 Ni O4
Calculated formula	C18 H20 Br N5 Ni O4
SMILES	[Ni]123[N](C(=N[N]2=Cc2c(O1)cccc2)N)=Cc1c(O3)ccc(Br)c1.CN(C)C=O.O
Title of publication	Ni^II^ molecular complex with a tetradentate aminoguanidine-derived Schiff base ligand: structural, spectroscopic and electrochemical studies and photoelectric response
Authors of publication	Vassilyeva, Olga Yu.; Buvaylo, Elena A.; Kokozay, Vladimir N.; Studzinsky, Sergey L.; Skelton, Brian W.; Vasyliev, Georgii S.
Journal of publication	Acta Crystallographica Section E
Year of publication	2022
Journal volume	78
Journal issue	2
a	8.3057 ± 0.0004 Å
b	9.23 ± 0.0004 Å
c	14.397 ± 0.0007 Å
α	95.338 ± 0.004°
β	104.493 ± 0.004°
γ	112.592 ± 0.005°
Cell volume	964.23 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0484
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.078
Weighted residual factors for all reflections included in the refinement	0.0826
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
272055 (current)	2022-01-15	cif/ hkl/ Adding structures of 2244014 via cif-deposit CGI script.	2244014.cif 2244014.hkl