Crystallography Open Database

Information card for entry 1540588

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Structure parameters

Formula	C58 H72 Br4 N9 O10 Yb
Calculated formula	C58 H72 Br4 N9 O10 Yb
SMILES	[Yb]123456(Oc7c(Br)cccc7C=[N]3c3ccccc3[N]4=Cc3cccc(Br)c3O1)Oc1c(Br)cccc1C=[N]5c1ccccc1[N]6=Cc1cccc(Br)c1O2.[NH+](CC)(CC)CC.[NH+](CC)(CC)CC.[NH+](CC)(CC)CC.N(=O)(=O)[O-].N(=O)(=O)[O-]
Title of publication	Copolymerization of CO2and Cyclohexene Oxide Mediated by Yb(salen)-Based Complexes
Authors of publication	Decortes, Antonello; Haak, Robert M.; Martín, Carmen; Belmonte, Marta Martínez; Martin, Eddy; Benet-Buchholz, Jordi; Kleij, Arjan W.
Journal of publication	Macromolecules
Year of publication	2015
Journal volume	48
Journal issue	22
Pages of publication	8197
a	16.2698 ± 0.0011 Å
b	15.1873 ± 0.0009 Å
c	25.1775 ± 0.0016 Å
α	90°
β	96.682 ± 0.002°
γ	90°
Cell volume	6179 ± 0.7 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	0.0511
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.0649
Weighted residual factors for all reflections included in the refinement	0.0706
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1540588.cif
170734	2015-12-06	cif/ Adding structures of 1540588 via cif-deposit CGI script.	1540588.cif