Crystallography Open Database

Information card for entry 1547547

Preview

Coordinates	1547547.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H63 O Si2 Sm
Calculated formula	C42 H63 O Si2 Sm
SMILES	[Sm]123456789%10%11([cH]%12[cH]1[cH]2[cH]3[c]4%12C(C)(C)[c]15[c]26cc(cc[c]2%10[c]2%11ccc(c[c]712)C(C)(C)C)C(C)(C)C)([CH](=[CH]8C9[Si](C)(C)C)[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	14.6823 ± 0.001 Å
b	17.9618 ± 0.0011 Å
c	15.83 ± 0.0011 Å
α	90°
β	99.703 ± 0.002°
γ	90°
Cell volume	4115 ± 0.5 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0535
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.0894
Weighted residual factors for all reflections included in the refinement	0.0974
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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.	1547547.cif