Crystallography Open Database

Information card for entry 1512022

1512021 << 1512022 >> 1512023

Preview

Coordinates	1512022.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H50 N3 O2 Sc Si2
Calculated formula	C32 H50 N3 O2 Sc Si2
SMILES	[Sc]12([N]3[C@@H](COC=3c3ccccc3N1c1ccccc1C1=[N]2[C@@H](CO1)C(C)C)C(C)C)(C[Si](C)(C)C)C[Si](C)(C)C
Title of publication	Quasi-Living trans-1,4-Polymerization of Isoprene by Cationic Rare Earth Metal Alkyl Species Bearing a Chiral (S,S)-Bis(oxazolinylphenyl)amido Ligand
Authors of publication	Liu, Hui; He, Jianyun; Liu, Zhanxiong; Lin, Zhengguo; Du, Gaixia; Zhang, Shaowen; Li, Xiaofang
Journal of publication	Macromolecules
Year of publication	2013
Journal volume	46
Journal issue	9
Pages of publication	3257
a	11.0086 ± 0.0013 Å
b	16.54 ± 0.002 Å
c	19.816 ± 0.002 Å
α	90°
β	101.808 ± 0.002°
γ	90°
Cell volume	3531.8 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0556
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.1282
Weighted residual factors for all reflections included in the refinement	0.1359
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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.	1512022.cif
91929	2013-12-27	cif/1/51/ (saulius@koala.ibt.lt) Fixing publication title in '20/1512020.cif', '20/1512021.cif' and '20/1512022.cif'.	1512022.cif
87170	2013-07-14	cif/ Adding structures of 1512020, 1512021, 1512022 via cif-deposit CGI script.	1512022.cif