Crystallography Open Database

Information card for entry 4080243

Preview

Coordinates	4080243.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H90.25 Li N O3 Sc Si3
Calculated formula	C52 H90.256 Li N O3 Sc Si3
Title of publication	AchiralCs-Symmetric Half-Sandwich Scandium(III) Complexes with Imine‒Cyclopentadienyl Ligands Catalyze Isotactic Polymerization of 1-Hexene
Authors of publication	Tao, Xin; Gao, Wei; Huo, Hang; Mu, Ying
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	5
Pages of publication	1287
a	18.7558 ± 0.0018 Å
b	17.5583 ± 0.0017 Å
c	18.5051 ± 0.0019 Å
α	90°
β	108.752 ± 0.002°
γ	90°
Cell volume	5770.6 ± 1 Å³
Cell temperature	185 ± 2 K
Ambient diffraction temperature	185 ± 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	0.1841
Residual factor for significantly intense reflections	0.0909
Weighted residual factors for significantly intense reflections	0.2309
Weighted residual factors for all reflections included in the refinement	0.2878
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
178691 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/02.	4080243.cif
85880	2013-05-07	cif/ Adding structures of 4080241, 4080242, 4080243, 4080244 via cif-deposit CGI script.	4080243.cif