Crystallography Open Database

Information card for entry 7225522

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Structure parameters

Chemical name	3
Formula	C38 H60 Ho2 N6 O14
Calculated formula	C38 H60 Ho2 N6 O14
SMILES	c12c(cccc1C=[N]1N=C3[O]4[Ho]561(O2)([O]=C(C=C(O5)C)C)([N](CC1=N[N]2=Cc5c(c(ccc5)OC)O[Ho]542([N](C3)(C)C)([O]61)([O]=C(C=C(O5)C)C)[OH2])(C)C)[OH2])OC.OCC.OCC
Title of publication	Probing the structural and magnetic properties of a new family of centrosymmetric dinuclear lanthanide complexes
Authors of publication	Jiang, Y.; Holmberg, R. J.; Habib, F.; Ungur, L.; Korobkov, I.; Chibotaru, L. F.; Murugesu, M.
Journal of publication	RSC Adv.
Year of publication	2016
Journal volume	6
Journal issue	61
Pages of publication	56668
a	13.2891 ± 0.0008 Å
b	8.3607 ± 0.0006 Å
c	20.7052 ± 0.0015 Å
α	90°
β	102.908 ± 0.004°
γ	90°
Cell volume	2242.3 ± 0.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0849
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.1034
Weighted residual factors for all reflections included in the refinement	0.1116
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7225522.cif
183455	2016-06-14	cif/ Adding structures of 7225520, 7225521, 7225522, 7225523 via cif-deposit CGI script.	7225522.cif