Crystallography Open Database

Information card for entry 4335609

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Structure parameters

Formula	C46 H50 Dy F9 N2 O6
Calculated formula	C46 H50 Dy F9 N2 O6
SMILES	[Dy]1234([n]5ccccc5c5cccc[n]15)(OC1=C([C@H]5CC[C@@]1(C5(C)C)C)C(C(F)(F)F)=[O]2)(OC1=C([C@H]2CC[C@@]1(C2(C)C)C)C(C(F)(F)F)=[O]3)OC1=C([C@H]2CC[C@@]1(C2(C)C)C)C(C(F)(F)F)=[O]4
Title of publication	Field-Induced Single-Ion Magnets Based on Enantiopure Chiral β-Diketonate Ligands
Authors of publication	Cai-Ming Liu; De-Qing Zhang; Dao-Ben Zhu
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	8933 - 8940
a	12.267 ± 0.002 Å
b	12.899 ± 0.003 Å
c	16.729 ± 0.003 Å
α	69.88 ± 0.03°
β	73.43 ± 0.03°
γ	71.44 ± 0.03°
Cell volume	2309.9 ± 1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0584
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for significantly intense reflections	0.1159
Weighted residual factors for all reflections included in the refinement	0.1195
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4335609.cif
179459	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/56.	4335609.cif
101544	2014-02-14	cif/ Adding structures of 4335609 via cif-deposit CGI script.	4335609.cif