Crystallography Open Database

Information card for entry 1565788

Preview

Coordinates	1565788.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H78 F6 O8 Ti2
Calculated formula	C56 H78 F6 O8 Ti2
SMILES	c12c(cc(cc1C(C)(C)C)C(C)(C)C)[C@@](C(F)(F)F)(c1ccccc1)O[Ti]1(O2)(OC(C)C)[O](C(C)C)[Ti]2(Oc3c(cc(cc3C(C)(C)C)C(C)(C)C)[C@](C(F)(F)F)(c3ccccc3)O2)(OC(C)C)[O]1C(C)C
Title of publication	Novel alkoxo-titanium(IV) complexes with fluorinated 2-hydroxymethylphenol derivatives as catalysts for the formation of ultra-high molecular weight polyethylene nascent reactor powders
Authors of publication	Tuskaev, Vladislav A.; Gagieva, Svetlana Ch.; Kurmaev, Dmitry A.; Zubkevich, Sergei V.; Dorovatovskii, Pavel V.; Khrustalev, Victor N.; Mikhaylik, Elena S.; Golubev, Evgenii K.; Buzin, Mikhail I.; Nikiforova, Galina G.; Vasil'ev, Viktor G.; Zvukova, Tamara M.; Bulychev, Boris M.
Journal of publication	Inorganica Chimica Acta
Year of publication	2019
Journal volume	498
Pages of publication	119159
a	10.165 ± 0.0013 Å
b	10.9701 ± 0.0016 Å
c	13.1932 ± 0.0019 Å
α	94.431 ± 0.006°
β	95.633 ± 0.008°
γ	103.572 ± 0.008°
Cell volume	1415.5 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0373
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.102
Weighted residual factors for all reflections included in the refinement	0.1034
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	0.79373 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
271473 (current)	2021-12-16	cif/ Adding structures of 1565788 via cif-deposit CGI script.	1565788.cif