Crystallography Open Database

Information card for entry 4123034

Preview

Structure parameters

Formula	C23 H26 Ce N7 Ni O13
Calculated formula	C23 H26 Ce N7 Ni O13
SMILES	[Ce]123456([O]7[Ni]89([O]1c1c(C=[N]8CCC[N]9=Cc%10c7c([O]2C)ccc%10)cccc1[O]3C)([N]#CC)[N]#CC)(ON(=[O]4)=O)(ON(=[O]5)=O)ON(=[O]6)=O
Title of publication	Structure, Bonding, and Catalytic Activity of Monodisperse, Transition-Metal-Substituted CeO2 Nanoparticles.
Authors of publication	Elias, Joseph S.; Risch, Marcel; Giordano, Livia; Mansour, Azzam N.; Shao-Horn, Yang
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Pages of publication	141126140831004
a	9.7345 ± 0.0007 Å
b	17.2662 ± 0.0012 Å
c	18.0756 ± 0.0012 Å
α	90°
β	91.003 ± 0.001°
γ	90°
Cell volume	3037.6 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0199
Residual factor for significantly intense reflections	0.0171
Weighted residual factors for significantly intense reflections	0.0414
Weighted residual factors for all reflections included in the refinement	0.0425
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4123034.cif
179032	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/30.	4123034.cif
128283	2014-12-06	cif/ Adding structures of 4123034 via cif-deposit CGI script.	4123034.cif