Crystallography Open Database

Information card for entry 4513982

Preview

Coordinates	4513982.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(pentamethylcyclopentadienyl)(triphenylphosphinimido) titanium dichloride benzene solvate
Formula	C34 H36 Cl2 N P Ti
Calculated formula	C34 H36 Cl2 N P Ti
SMILES	[c]12([c]3([c]4([c]5([c]1(C)[Ti]2345(N=P(c1ccccc1)(c1ccccc1)c1ccccc1)(Cl)Cl)C)C)C)C.c1ccccc1
Title of publication	Chain Transfer to Solvent in Propene Polymerization with Ti Cp-phosphinimide Catalysts: Evidence for Chain Termination via Ti‒C Bond Homolysis
Authors of publication	Ehm, Christian; Cipullo, Roberta; Passaro, Miriana; Zaccaria, Francesco; Budzelaar, Peter H. M.; Busico, Vincenzo
Journal of publication	ACS Catalysis
Year of publication	2016
Pages of publication	7989
a	8.463 ± 0.0019 Å
b	20.965 ± 0.008 Å
c	35.984 ± 0.012 Å
α	90°
β	90°
γ	90°
Cell volume	6385 ± 4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0885
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.1007
Weighted residual factors for all reflections included in the refinement	0.115
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
187627 (current)	2016-10-28	cif/ Adding structures of 4513982 via cif-deposit CGI script.	4513982.cif