Crystallography Open Database

Information card for entry 4515569

Preview

Structure parameters

Formula	C42 H70 Ce N7 O8
Calculated formula	C42 H70 Ce N7 O8
SMILES	[Ce]123456(Oc7c(cc(cc7C=[N]4CC[NH]5CC[N]6=Cc4cc(cc(c4O1)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)([O]=N(=O)O2)ON(=[O]3)=O.[NH+](CC)(CC)CC.N#CC
Title of publication	Oxidation of Alcohols to Carbonyl Compounds Catalyzed by Oxo-Bridged Dinuclear Cerium Complexes with Pentadentate Schiff-Base Ligands under a Dioxygen Atmosphere
Authors of publication	Shirase, Satoru; Shinohara, Koichi; Tsurugi, Hayato; Mashima, Kazushi
Journal of publication	ACS Catalysis
Year of publication	2018
Journal volume	8
Journal issue	8
Pages of publication	6939
a	10.5305 ± 0.0019 Å
b	11.181 ± 0.002 Å
c	20.761 ± 0.004 Å
α	101.915 ± 0.006°
β	91.944 ± 0.006°
γ	94.462 ± 0.006°
Cell volume	2381.4 ± 0.8 Å³
Cell temperature	113 K
Ambient diffraction temperature	113 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0267
Residual factor for significantly intense reflections	0.0243
Weighted residual factors for significantly intense reflections	0.0583
Weighted residual factors for all reflections included in the refinement	0.0589
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4515569.cif
225724	2019-11-10	cif/ Adding structures of 4515569, 4515570, 4515571, 4515572, 4515573 via cif-deposit CGI script.	4515569.cif