Crystallography Open Database

Information card for entry 1547546

Preview

Coordinates	1547546.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H63 La O Si2
Calculated formula	C42 H63 La O Si2
SMILES	[La]123456789%10%11([cH]%12[cH]1[cH]2[cH]3[c]4%12C(C)(C)[c]15[c]27[c]%10([c]3%11[c]61cc(cc3)C(C)(C)C)ccc(c2)C(C)(C)C)(C([Si](C)(C)C)[CH]8=[CH]9[Si](C)(C)C)[O]1CCCC1
Title of publication	Substitution Effects in Highly Syndioselective Styrene Polymerization Catalysts Based on Single-Component Allyl ansa-Lanthanidocenes: An Experimental and Theoretical Study
Authors of publication	Laur, Eva; Louyriac, Elisa; Dorcet, Vincent; Welle, Alexandre; Vantomme, Aurélien; Miserque, Olivier; Brusson, Jean-Michel; Maron, Laurent; Carpentier, Jean-François; Kirillov, Evgueni
Journal of publication	Macromolecules
Year of publication	2017
Journal volume	50
Journal issue	17
Pages of publication	6539
a	17.331 ± 0.003 Å
b	10.5012 ± 0.0017 Å
c	22.516 ± 0.007 Å
α	90°
β	100.695 ± 0.012°
γ	90°
Cell volume	4026.6 ± 1.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.0947
Residual factor for significantly intense reflections	0.0571
Weighted residual factors for significantly intense reflections	0.098
Weighted residual factors for all reflections included in the refinement	0.1076
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation probe	x-ray
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
201699 (current)	2017-10-05	cif/ Adding structures of 1547543, 1547544, 1547545, 1547546, 1547547, 1547548, 1547549 via cif-deposit CGI script.	1547546.cif