Crystallography Open Database

Information card for entry 4335611

Preview

Coordinates	4335611.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H50 Dy F9 N2 O6
Calculated formula	C48 H50 Dy F9 N2 O6
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([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	11.081 ± 0.002 Å
b	14.459 ± 0.003 Å
c	29.774 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	4770.4 ± 1.6 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	0.0695
Residual factor for significantly intense reflections	0.0595
Weighted residual factors for significantly intense reflections	0.1352
Weighted residual factors for all reflections included in the refinement	0.1451
Goodness-of-fit parameter for all reflections included in the refinement	1.133
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
179459 (current)	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.	4335611.cif
101546	2014-02-14	cif/ Adding structures of 4335611 via cif-deposit CGI script.	4335611.cif