Crystallography Open Database

Information card for entry 4334086

Preview

Coordinates	4334086.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H39 Cl2 N2 O4 Sc
Calculated formula	C26 H39 Cl2 N2 O4 Sc
SMILES	c12[Sc]3([N]4=C(c1cccc2C1=[N]3[C@H](CO1)C(C)C)OC[C@@H]4C(C)C)([O]1CCCC1)([O]1CCCC1)(Cl)Cl
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	11.2651 ± 0.0014 Å
b	14.3738 ± 0.0014 Å
c	8.4335 ± 0.001 Å
α	90°
β	94.122 ± 0.002°
γ	90°
Cell volume	1362 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0282
Residual factor for significantly intense reflections	0.0261
Weighted residual factors for significantly intense reflections	0.0697
Weighted residual factors for all reflections included in the refinement	0.071
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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.	4334086.cif
99899	2014-02-04	cif/ Adding structures of 4334086 via cif-deposit CGI script.	4334086.cif