Crystallography Open Database

Information card for entry 4335610

Preview

Structure parameters

Formula	C48 H54 Dy F9 N2 O8
Calculated formula	C48 H54 Dy F9 N2 O8
SMILES	[Dy]1234([n]5cccc6ccc7ccc[n]1c7c56)(OC1=C([C@H]5CC[C@@]1(C5(C)C)C)C(C(F)(F)F)=[O]2)(OC1[C@@]2(CC[C@H](C=1C(C(F)(F)F)=[O]3)C2(C)C)C)OC1=C([C@H]2CC[C@@]1(C2(C)C)C)C(C(F)(F)F)=[O]4.O.O
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	10.903 ± 0.002 Å
b	15.216 ± 0.003 Å
c	29.672 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	4922.6 ± 1.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0671
Residual factor for significantly intense reflections	0.0642
Weighted residual factors for significantly intense reflections	0.1584
Weighted residual factors for all reflections included in the refinement	0.161
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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.	4335610.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.	4335610.cif
101545	2014-02-14	cif/ Adding structures of 4335610 via cif-deposit CGI script.	4335610.cif