Crystallography Open Database

Information card for entry 4088617

Preview

Coordinates	4088617.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H52 Cl8 N4 O2 Zr2
Calculated formula	C56 H52 Cl8 N4 O2 Zr2
SMILES	[Zr]123456(Cl)(Cl)([O]=C(N7[Zr]89%10%11(Cl)(Cl)([O]=C([N]2=C(N1c1c(cccc1C)C)c1ccccc1)c1ccccc1)([N](=C7c1ccccc1)c1c(cccc1C)C)[cH]1[cH]8[cH]9[cH]%11[cH]%101)c1ccccc1)[cH]1[cH]4[cH]5[cH]6[cH]31.C(Cl)Cl.C(Cl)Cl
Title of publication	Catalytically Active N-Acylamidine‒Zirconium Complexes: Synthesis, Structures, and Application in Ethylene Polymerization
Authors of publication	Holtrichter-Rößmann, Thorsten; Häger, Ina; Daniliuc, Constantin-Gabriel; Fröhlich, Roland; Bergander, Klaus; Troll, Carsten; Rieger, Bernhard; Rojas, René S.; Würthwein, Ernst-Ulrich
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	11
Pages of publication	1906
a	10.6392 ± 0.0001 Å
b	16.9432 ± 0.0002 Å
c	30.9376 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	5576.88 ± 0.12 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0451
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.1213
Weighted residual factors for all reflections included in the refinement	0.1234
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
237710 (current)	2019-11-24	cif/ Adding structures of 4088617 via cif-deposit CGI script.	4088617.cif