Crystallography Open Database

Information card for entry 1517182

Preview

Coordinates	1517182.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H69 Lu N2 O S Si2
Calculated formula	C42 H69 Lu N2 O S Si2
SMILES	[Lu]1([O]2CCCC2)([N](=S(N1c1c(cccc1C(C)C)C(C)C)c1ccccc1)c1c(cccc1C(C)C)C(C)C)(C[Si](C)(C)C)C[Si](C)(C)C
Title of publication	3,4-Polymerization of Isoprene by Using NSN- and NPN-Ligated Rare Earth Metal Precursors: Switching of Stereo Selectivity and Mechanism
Authors of publication	Liu, Bo; Li, Lei; Sun, Guangping; Liu, Jingyao; Wang, Meiyan; Li, Shihui; Cui, Dongmei
Journal of publication	Macromolecules
Year of publication	2014
Journal volume	47
Journal issue	15
Pages of publication	4971
a	13.587 Å
b	17.918 Å
c	21.641 Å
α	90°
β	118.69°
γ	90°
Cell volume	4621.72 Å³
Cell temperature	195 ± 2 K
Ambient diffraction temperature	195 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0736
Residual factor for significantly intense reflections	0.0541
Weighted residual factors for significantly intense reflections	0.1182
Weighted residual factors for all reflections included in the refinement	0.129
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517182.cif
123071	2014-09-06	cif/ Updating files of 1517182, 1517183, 1517184, 1517185, 1517186 Original log message: Adding full bibliography for 1517182--1517186.cif.	1517182.cif
120565	2014-07-19	cif/ Adding structures of 1517182, 1517183, 1517184, 1517185, 1517186 via cif-deposit CGI script.	1517182.cif