Crystallography Open Database

Information card for entry 4080244

Preview

Coordinates	4080244.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H56 N Sc Si2
Calculated formula	C36 H56 N Sc Si2
SMILES	[c]123[c]4([c]5([c]6([c]1(C)[Sc]3456(C[Si](C)(C)C)(C[Si](C)(C)C)[N](=Cc1c2cccc1)c1c(cccc1C(C)C)C(C)C)C)C)C
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	9.7 ± 0.003 Å
b	11.464 ± 0.004 Å
c	16.574 ± 0.005 Å
α	88.128 ± 0.005°
β	86.32 ± 0.005°
γ	81.461 ± 0.006°
Cell volume	1818.4 ± 1 Å³
Cell temperature	185 ± 2 K
Ambient diffraction temperature	185 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0589
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.1176
Weighted residual factors for all reflections included in the refinement	0.1272
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
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.	4080244.cif
85880	2013-05-07	cif/ Adding structures of 4080241, 4080242, 4080243, 4080244 via cif-deposit CGI script.	4080244.cif