Crystallography Open Database

Information card for entry 4086357

Preview

Coordinates	4086357.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Titanium boron chloride
Formula	C19 H40 B Cl2 N2 P Ti
Calculated formula	C19 H40 B Cl2 N2 P Ti
SMILES	[Ti]1234(Cl)(Cl)(N5([B]1([C]4(=[C]3([CH]2=5)C)C)C)C)N=P(C(C)(C)C)(C(C)(C)C)C(C)(C)C
Title of publication	1,2-Azaborolyl-Ligated Titanium(IV) Half-Metallocenes: Synthesis, Characterization, and Catalytic Activity in Ethylene Polymerization
Authors of publication	Chen, Yang; Fang, Xiangdong; Dan, Wenyan
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	1
Pages of publication	15
a	8.5993 ± 0.0002 Å
b	14.5811 ± 0.0004 Å
c	19.6033 ± 0.0005 Å
α	90°
β	100.399 ± 0.002°
γ	90°
Cell volume	2417.63 ± 0.11 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
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	0.0756
Residual factor for significantly intense reflections	0.0615
Weighted residual factors for significantly intense reflections	0.1405
Weighted residual factors for all reflections included in the refinement	0.1479
Goodness-of-fit parameter for all reflections included in the refinement	1.102
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
175812 (current)	2016-02-04	cif/ Updating files of 4086356, 4086357, 4086358, 4086359, 4086360, 4086361 Original log message: Adding full bibliography for 4086356--4086361.cif.	4086357.cif
171749	2015-12-29	cif/ Adding structures of 4086357 via cif-deposit CGI script.	4086357.cif