Crystallography Open Database

Information card for entry 7246510

Preview

Coordinates	7246510.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H40 N4 Ni O9
Calculated formula	C34 H40 N4 Ni O9
SMILES	[Ni]12([N](N=C(O1)c1ccc(O)cc1)=Cc1ccc(O)cc1)OC(=N[N]2=Cc1ccc(O)cc1)c1ccc(O)cc1.OCC.OCC.OCC
Title of publication	Square-planar and octahedral nickel complexes of an acylhydrazone ligand and the serendipitous isolation of a potential octahedral nickel acylhydrazone precursor
Authors of publication	Carballo, Rosa; Lago, Ana Belén; Vázquez-Toirán, María; Estévez, Laura; Vázquez-López, Ezequiel M.
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	16
Pages of publication	2463 - 2472
a	10.804 ± 0.001 Å
b	18.8611 ± 0.0014 Å
c	16.7162 ± 0.0014 Å
α	90°
β	99.623 ± 0.003°
γ	90°
Cell volume	3358.4 ± 0.5 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0653
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.1117
Weighted residual factors for all reflections included in the refinement	0.117
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
283207 (current)	2023-05-05	cif/ Updating files of 7246508, 7246509, 7246510, 7246511 Original log message: Adding full bibliography for 7246508--7246511.cif.	7246510.cif
282094	2023-03-29	cif/ Adding structures of 7246508, 7246509, 7246510, 7246511 via cif-deposit CGI script.	7246510.cif