Crystallography Open Database

Information card for entry 7043686

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Structure parameters

Formula	C14 H36 Gd2 N6 O20
Calculated formula	C14 H36 Gd2 N6 O20
SMILES	C1C[N]23CC[OH][Gd]4563([OH]CC2)(ON(=[O]6)=O)(ON(=[O]4)=O)[O]1[Gd]12346([N](CC[O]51)(CC[OH]2)CC[OH]3)(ON(=[O]4)=O)ON(=[O]6)=O.CO.CO
Title of publication	Coming full circle: constructing a [Gd6] wheel dimer by dimer and the importance of spin topology
Authors of publication	Brechin, Euan K.; Hooper, Thomas N.; Langley, Stuart K.; Gómez-Coca, Silvia; Lorusso, Giulia; Ruiz, Eliseo; Murray, Keith S.; Evangelisti, Marco
Journal of publication	Dalton Trans.
Year of publication	2017
a	8.2904 ± 0.0003 Å
b	8.6272 ± 0.0003 Å
c	10.2877 ± 0.0003 Å
α	86.684 ± 0.003°
β	79.434 ± 0.003°
γ	84.336 ± 0.003°
Cell volume	719.2 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.036
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.0863
Weighted residual factors for all reflections included in the refinement	0.0869
Goodness-of-fit parameter for all reflections included in the refinement	1.181
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301850 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/04/ Each referenced PubChem compound corresponds to the full crystal structure.	7043686.cif
198799	2017-07-19	cif/ Adding structures of 7043685, 7043686 via cif-deposit CGI script.	7043686.cif