Crystallography Open Database

Information card for entry 4002201

Preview

Coordinates	4002201.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	La(hfac)3(pyDTDA)2
Formula	C27 H11 F18 La N6 O6 S4
Calculated formula	C27 H11 F18 La N6 O6 S4
SMILES	[La]12345([O]=C(C(F)(F)F)C=C(O1)C(F)(F)F)([O]=C(C(F)(F)F)C=C(O2)C(F)(F)F)(OC(=CC(=[O]3)C(F)(F)F)C(F)(F)F)(N1C(=NSS1)c1[n]5cccc1)N1C(=NSS1)c1[n]4cccc1
Title of publication	Radical‒Radical Recognition: Switchable Magnetic Properties and Re-entrant Behavior
Authors of publication	Fatila, Elisabeth M.; Mayo, R. Alex; Rouzières, Mathieu; Jennings, Michael C.; Dechambenoit, Pierre; Soldatov, Dmitriy V.; Mathonière, Corine; Clérac, Rodolphe; Coulon, Claude; Preuss, Kathryn E.
Journal of publication	Chemistry of Materials
Year of publication	2015
Journal volume	27
Journal issue	11
Pages of publication	4023
a	12.027 ± 0.0006 Å
b	12.1954 ± 0.0006 Å
c	16.7873 ± 0.0008 Å
α	91.392 ± 0.002°
β	108.334 ± 0.002°
γ	118.531 ± 0.002°
Cell volume	2007.96 ± 0.18 Å³
Cell temperature	220 ± 2 K
Ambient diffraction temperature	220 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0658
Residual factor for significantly intense reflections	0.0567
Weighted residual factors for significantly intense reflections	0.1469
Weighted residual factors for all reflections included in the refinement	0.1553
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
140081 (current)	2015-07-05	cif/ Updating files of 4002200, 4002201, 4002202 Original log message: Adding full bibliography for 4002200--4002202.cif.	4002201.cif
137068	2015-05-21	cif/ Adding structures of 4002201 via cif-deposit CGI script.	4002201.cif