Crystallography Open Database

Information card for entry 4334089

Preview

Coordinates	4334089.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H69 Cl2 La Li2 N6 O6
Calculated formula	C54 H69 Cl2 La Li2 N6 O6
SMILES	[La]123456([N]7=C(OC[C@@H]7C(C)C)c7c4c(ccc7)C4OC[C@@H]([N]1=4)C(C)C)([N]1=C(OC[C@@H]1C(C)C)c1c5c(ccc1)C1OC[C@@H]([N]2=1)C(C)C)[N]1=C(OC[C@@H]1C(C)C)c1c6c(ccc1)C1OC[C@@H]([N]3=1)C(C)C.[Cl-].[Cl-].[Li+].[Li+]
Title of publication	Bis(oxazolinyl)phenyl-Ligated Rare-Earth-Metal Complexes: Highly Regioselective Catalysts for cis-1,4-Polymerization of Isoprene
Authors of publication	Yu Pan; Tieqi Xu; Guan-Wen Yang; Kun Jin; Xiao-Bing Lu
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	2802 - 2808
a	13.112 ± 0.002 Å
b	21.904 ± 0.004 Å
c	13.254 ± 0.002 Å
α	90°
β	96.942 ± 0.003°
γ	90°
Cell volume	3778.7 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1412
Residual factor for significantly intense reflections	0.1126
Weighted residual factors for significantly intense reflections	0.2993
Weighted residual factors for all reflections included in the refinement	0.3334
Goodness-of-fit parameter for all reflections included in the refinement	1.114
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
179443 (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 4/33/40.	4334089.cif
99902	2014-02-04	cif/ Adding structures of 4334089 via cif-deposit CGI script.	4334089.cif