Crystallography Open Database

Information card for entry 4082484

Preview

Coordinates	4082484.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H69 Lu N4 O0 Si2
Calculated formula	C48 H69 Lu N4 Si2
SMILES	[Lu]12([N](c3c(cccc3C(C)C)C(C)C)=C(N1CCN1C=2N(C=C1)c1c(cc(cc1C)C)C)c1ccccc1)(C[Si](C)(C)C)C[Si](C)(C)C.c1(ccccc1)C
Title of publication	Highly 3,4-Selective Living Polymerization of Isoprene and Copolymerization with ε-Caprolactone by an Amidino N-Heterocyclic Carbene Ligated Lutetium Bis(alkyl) Complex
Authors of publication	Yao, Changguang; Liu, Dongtao; Li, Ping; Wu, Chunji; Li, Shihui; Liu, Bo; Cui, Dongmei
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	3
Pages of publication	684
a	9.8891 ± 0.0004 Å
b	13.8203 ± 0.0006 Å
c	19.0595 ± 0.0008 Å
α	100.073 ± 0.001°
β	103.148 ± 0.001°
γ	95.077 ± 0.001°
Cell volume	2475.03 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0505
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.0905
Weighted residual factors for all reflections included in the refinement	0.0956
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	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178713 (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 4/08/24.	4082484.cif
104419	2014-03-11	cif/ Adding structures of 4082484 via cif-deposit CGI script.	4082484.cif