Crystallography Open Database

Information card for entry 4086360

Preview

Coordinates	4086360.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Titanium boron nitride
Formula	C7 H13 B Cl3 N Ti
Calculated formula	C7 H13 B Cl3 N Ti
SMILES	[Ti]1234([C]5([B]4(N2(=[CH]3[C]1=5C)C)C)C)(Cl)(Cl)Cl
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	6.6239 ± 0.0005 Å
b	12.6714 ± 0.0008 Å
c	7.725 ± 0.0007 Å
α	90°
β	106.865 ± 0.008°
γ	90°
Cell volume	620.5 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1569
Residual factor for significantly intense reflections	0.0875
Weighted residual factors for significantly intense reflections	0.1986
Weighted residual factors for all reflections included in the refinement	0.2451
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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.	4086360.cif
171752	2015-12-29	cif/ Adding structures of 4086360 via cif-deposit CGI script.	4086360.cif