Crystallography Open Database

Information card for entry 4086359

Preview

Coordinates	4086359.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H28 B Cl2 N O Ti
Calculated formula	C18 H28 B Cl2 N O Ti
SMILES	[Ti]1234(Cl)(Cl)(Oc5c(cccc5C)C)N5([B]1([C]2(=[C]3([CH]4=5)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	8.9218 ± 0.0008 Å
b	16.424 ± 0.0014 Å
c	14.3339 ± 0.0013 Å
α	90°
β	106.201 ± 0.002°
γ	90°
Cell volume	2017 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0638
Residual factor for significantly intense reflections	0.0535
Weighted residual factors for significantly intense reflections	0.1081
Weighted residual factors for all reflections included in the refinement	0.1121
Goodness-of-fit parameter for all reflections included in the refinement	1.265
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.	4086359.cif
171751	2015-12-29	cif/ Adding structures of 4086359 via cif-deposit CGI script.	4086359.cif