Crystallography Open Database

Information card for entry 1565786

Preview

Coordinates	1565786.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H80 F12 O8 Ti2
Calculated formula	C58 H80 F12 O8 Ti2
SMILES	c12c(cc(cc1C13CC4CC(C1)CC(C3)C4)C(C)(C)C)C(C(F)(F)F)(C(F)(F)F)O[Ti]1(O2)(OC(C)C)[O](C(C)C)[Ti]2(Oc3c(cc(cc3C34CC5CC(C3)CC(C4)C5)C(C)(C)C)C(C(F)(F)F)(C(F)(F)F)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	27.043 ± 0.002 Å
b	9.837 ± 0.0012 Å
c	21.777 ± 0.002 Å
α	90°
β	94.61 ± 0.02°
γ	90°
Cell volume	5774.4 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0434
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.1079
Weighted residual factors for all reflections included in the refinement	0.111
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
271471 (current)	2021-12-16	cif/ Adding structures of 1565786 via cif-deposit CGI script.	1565786.cif