Crystallography Open Database

Information card for entry 4026844

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Coordinates	4026844.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(Diethyl ether)tris(tetrahydrofuran)lithium (diethyl ether)lithium tris[(4,4'-bis(1,1- dimethylethyl)biphenyl-2,2'-diyl]zirconate(IV) (diethyl ether) hemisolvate
Formula	C82 H121 Li2 O5.5 Zr
Calculated formula	C82 H121 Li2 O5.5 Zr
Title of publication	t-Butyl Biphenylation of o-Dibromoarenes: A Route to Soluble Polycyclic Aromatic Hydrocarbons
Authors of publication	Bharat Kumar; Christoph E. Strasser; Benjamin T. King
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	311 - 316
a	24.3175 ± 0.0005 Å
b	22.5604 ± 0.0005 Å
c	27.6744 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	15182.5 ± 0.6 Å³
Cell temperature	99 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0782
Residual factor for significantly intense reflections	0.05
Weighted residual factors for significantly intense reflections	0.1292
Weighted residual factors for all reflections included in the refinement	0.1428
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4026844.cif
80898	2013-04-11	cif/ Adding structures of 4026844 via cif-deposit CGI script.	4026844.cif