Crystallography Open Database

Information card for entry 1551163

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Structure parameters

Formula	C40 H46 N8 O14 Yb2
Calculated formula	C40 H46 N8 O14 Yb2
SMILES	COc1cccc2c1O[Yb]13456([N](=C2)CC[NH]1CC[N]3=Cc1c([O]4[Yb]23478([N](=Cc8cccc(c8O4)OC)CC[NH]2CC[N]3=Cc2c([O]67)c(OC)ccc2)ON(=[O]8)=O)c(OC)ccc1)ON(=[O]5)=O
Title of publication	Exploring the dual functionality of an ytterbium complex for molecular optical thermometry and slow magnetic relaxation
Authors of publication	Brunet, Gabriel; Marin, Riccardo; Monks, Melissa-Jane; Resch-Genger, Ute; Galico, Diogo Alves; Sigoli, Fernando Aparecido; Suturina, Elizaveta A.; Hemmer, Eva; Murugesu, Muralee
Journal of publication	Chemical Science
Year of publication	2019
a	10.4586 ± 0.0016 Å
b	10.5142 ± 0.0016 Å
c	11.4718 ± 0.0017 Å
α	66.542 ± 0.003°
β	65.408 ± 0.003°
γ	79.755 ± 0.003°
Cell volume	1052.1 ± 0.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 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	0.0121
Residual factor for significantly intense reflections	0.0115
Weighted residual factors for significantly intense reflections	0.0297
Weighted residual factors for all reflections included in the refinement	0.0299
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1551163.cif
215573	2019-05-29	cif/ Adding structures of 1551163 via cif-deposit CGI script.	1551163.cif