Crystallography Open Database

Information card for entry 4109477

Preview

Coordinates	4109477.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H39 N Si Ti
Calculated formula	C39 H39 N Si Ti
SMILES	[Ti]12345678(N(C(C)(C)C)[Si]([c]92[cH]3[c]24[c]5([cH]91)c1ccccc1c1c2cccc1)(C)C)[CH](=[CH]7[CH]8=[CH]6c1ccccc1)c1ccccc1
Title of publication	Penultimate Effect in Ethylene-Styrene Copolymerization and the Discovery of Highly Active Ethylene-Styrene Catalysts with Increased Styrene Reactivity
Authors of publication	Daniel J. Arriola; Marilyn Bokota; Richard E. Campbell; Jerzy Klosin; Robert E. LaPointe; O. David Redwine; Ravi B. Shankar; Francis J. Timmers; Khalil A. Abboud
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	7065 - 7076
a	14.282 ± 0.001 Å
b	14.388 ± 0.001 Å
c	16.505 ± 0.001 Å
α	68.603 ± 0.002°
β	82.91 ± 0.001°
γ	81.242 ± 0.002°
Cell volume	3112.5 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1389
Residual factor for significantly intense reflections	0.0551
Weighted residual factors for significantly intense reflections	0.0808
Weighted residual factors for all reflections included in the refinement	0.0946
Goodness-of-fit parameter for all reflections included in the refinement	0.971
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
178840 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/94.	4109477.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109477.cif
58251	2012-05-25	cif/ Adding structures of 4109477 via cif-deposit CGI script.	4109477.cif