Crystallography Open Database

Information card for entry 4331553

Preview

Coordinates	4331553.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H24 F5 O7 Tl
Calculated formula	C18 H24 F5 O7 Tl
SMILES	[Tl]Oc1c(F)c(c(F)c(c1F)F)F.O1CCOCCOCCOCCOCCOCC1
Title of publication	Thallophilic Interactions in Aryloxide Compounds: the {Tl2(μ2-OAr)4} Structural Motif in (TlOAr)4and Tl2Cu(OAr)4Compounds
Authors of publication	Childress, Montana V.; Millar, David; Alam, Todd M.; Kreisel, Kevin A.; Yap, Glenn P. A.; Zakharov, Lev N.; Golen, James A.; Rheingold, Arnold L.; Doerrer, Linda H.
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	10
Pages of publication	3864 - 3877
a	11.0323 ± 0.001 Å
b	8.511 ± 0.001 Å
c	23.6162 ± 0.001 Å
α	90°
β	100.102 ± 0.01°
γ	90°
Cell volume	2183.1 ± 0.3 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
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	0.0543
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for all reflections	0.069
Weighted residual factors for significantly intense reflections	0.039
Weighted residual factors for all reflections included in the refinement	0.039
Goodness-of-fit parameter for all reflections included in the refinement	0.7101
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4331553.cif
97700	2014-01-29	cif/ Adding structures of 4331550, 4331551, 4331552, 4331553, 4331554, 4331555, 4331556 via cif-deposit CGI script.	4331553.cif