Crystallography Open Database

Information card for entry 4086013

Preview

Coordinates	4086013.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H40 Al F6 N O4 Ti
Calculated formula	C33 H40 Al F6 N O4 Ti
SMILES	[Ti]1234([O](C(C(F)(F)F)C(F)(F)F)[Al]([O]1c1c(C[N]2(Cc2cc(cc(c2O3)C)C)Cc2cc(cc(c2O4)C)C)cc(cc1C)C)(C)C)C
Title of publication	Synthesis of Titanium Complexes Containing an Amine Triphenolate Ligand of the Type [TiX{(O-2,4-R2C6H2)-6-CH2}3N] and the Ti‒Al Heterobimetallic Complexes with AlMe3: Effect of a Terminal Donor Ligand in Ethylene Polymerization
Authors of publication	Nomura, Kotohiro; Tewasekson, Udomchai; Takii, Yuki
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	13
Pages of publication	3272
a	9.9894 ± 0.0005 Å
b	11.8733 ± 0.00017 Å
c	15.8248 ± 0.0006 Å
α	70.262 ± 0.016°
β	81.4 ± 0.02°
γ	70.669 ± 0.015°
Cell volume	1665.6 ± 0.2 Å³
Cell temperature	273 K
Ambient diffraction temperature	273 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.053
Weighted residual factors for all reflections included in the refinement	0.1418
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
152884 (current)	2015-08-05	cif/ Updating files of 4086012, 4086013 Original log message: Adding full bibliography for 4086012--4086013.cif.	4086013.cif
139928	2015-07-03	cif/ Adding structures of 4086012, 4086013 via cif-deposit CGI script.	4086013.cif