Crystallography Open Database

Information card for entry 4080241

Preview

Coordinates	4080241.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H66 Cl3 Li N O4 Sc
Calculated formula	C44 H66 Cl3 Li N O4 Sc
SMILES	[c]12([c]3([c]4([c]5([c]1(C)[Sc]2345(Cl)(Cl)Cl)C)C)C)c1ccccc1/C=N/c1c(cccc1C(C)C)C(C)C.C1CCC[O]1[Li]([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
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	17.4376 ± 0.0016 Å
b	28.884 ± 0.002 Å
c	18.6968 ± 0.0016 Å
α	90°
β	99.526 ± 0.002°
γ	90°
Cell volume	9287.1 ± 1.3 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2342
Residual factor for significantly intense reflections	0.0852
Weighted residual factors for significantly intense reflections	0.165
Weighted residual factors for all reflections included in the refinement	0.2253
Goodness-of-fit parameter for all reflections included in the refinement	0.944
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.	4080241.cif
91856	2013-12-15	smi/4 Adding SMILES for a large bunch of metalocene compounds.	4080241.cif
85880	2013-05-07	cif/ Adding structures of 4080241, 4080242, 4080243, 4080244 via cif-deposit CGI script.	4080241.cif