Crystallography Open Database

Information card for entry 7708668

Preview

Coordinates	7708668.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H26 N4 Ni O4
Calculated formula	C34 H26 N4 Ni O4
SMILES	[Ni]12([n]3c(oc4cccc(c34)C)C=C3Oc4cccc(c4N13)C)[n]1c(oc3cccc(c13)C)C=C1Oc3cccc(c3N21)C
Title of publication	Benchmarking magnetic and spectroscopic properties on highly stable 3d metal complexes with tuneable bis(benzoxazol-2-yl)methanide ligands
Authors of publication	Legendre, Christina M.; Lüert, Daniel; Herbst-Irmer, Regine; Stalke, Dietmar
Journal of publication	Dalton Transactions
Year of publication	2021
a	11.207 ± 0.002 Å
b	14.891 ± 0.003 Å
c	16.859 ± 0.003 Å
α	90°
β	93.74 ± 0.02°
γ	90°
Cell volume	2807.5 ± 0.9 Å³
Cell temperature	373 ± 2 K
Ambient diffraction temperature	373 ± 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	0.0517
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.0882
Weighted residual factors for all reflections included in the refinement	0.0957
Goodness-of-fit parameter for all reflections included in the refinement	1.103
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7708668.html