Crystallography Open Database

Information card for entry 1548393

Preview

Coordinates	1548393.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35.5 H47 Cl2 N3 Ti
Calculated formula	C35.5 H47 Cl2 N3 Ti
SMILES	[Ti]1234(Cl)(Cl)(N=C5N(c6c(C(C)C)cccc6C(C)C)CCN5c5c(C(C)C)cccc5C(C)C)[cH]5[cH]1[cH]4[cH]3[cH]25.c1c(cccc1)C
Title of publication	Ethylene/propylene copolymerization catalyzed by half-titanocenes containing monodentate anionic nitrogen ligands: effect of ligands on catalytic behaviour and structure of copolymers
Authors of publication	Zhang, Zhi-Qian; Qu, Jun-Teng; Zhang, Shu; Miao, Qiu-Ping; Wu, Yi-Xian
Journal of publication	Polymer Chemistry
Year of publication	2018
Journal volume	9
Journal issue	1
Pages of publication	48
a	18.8611 ± 0.001 Å
b	19.4952 ± 0.0012 Å
c	19.5123 ± 0.0011 Å
α	90°
β	105.765 ± 0.005°
γ	90°
Cell volume	6904.8 ± 0.7 Å³
Cell temperature	106.1 K
Ambient diffraction temperature	106.1 K
Number of distinct elements	5
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	0.0486
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.0832
Weighted residual factors for all reflections included in the refinement	0.0891
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
230954 (current)	2019-11-17	cif/ Updating files of 1548391, 1548392, 1548393 Original log message: Adding full bibliography for 1548391--1548393.cif.	1548393.cif
203968	2017-12-05	cif/ Adding structures of 1548391, 1548392, 1548393 via cif-deposit CGI script.	1548393.cif