Crystallography Open Database

Information card for entry 1556607

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Structure parameters

Formula	C60 H57 Dy N3 O14 P3
Calculated formula	C60 H57 Dy N3 O14 P3
SMILES	[Dy]123([O]=P(c4ccccc4)(c4ccccc4)c4ccccc4)([O]=P(c4ccccc4)(c4ccccc4)c4ccccc4)([O]=P(c4ccccc4)(c4ccccc4)c4ccccc4)(ON(=[O]1)=O)(ON(=[O]2)=O)ON(=[O]3)=O.O=C(C)C.O=C(C)C
Title of publication	Mononuclear Dysprosium(III) Complexes with Triphenylphosphine Oxide Ligands: Controlling the Coordination Environment and Magnetic Anisotropy
Authors of publication	Langley, S.K.; Vignesh, K.R.; Holton, K.; Benjamin, S.; Hix, G.B.; Phonsri, W.; Moubaraki, B.; Murray, K.S.; Rajaraman, G.
Journal of publication	Inorganics
Year of publication	2018
Journal volume	6
Pages of publication	61
a	11.04 ± 0.002 Å
b	19.136 ± 0.004 Å
c	27.568 ± 0.006 Å
α	90°
β	94.95 ± 0.03°
γ	90°
Cell volume	5802 ± 2 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.0321
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for significantly intense reflections	0.0826
Weighted residual factors for all reflections included in the refinement	0.0833
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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.	1556607.cif
245245	2019-12-17	cif/ Adding structures of 1556607 via cif-deposit CGI script.	1556607.cif