Crystallography Open Database

Information card for entry 4088619

Preview

Coordinates	4088619.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H24 N4 O
Calculated formula	C22 H24 N4 O
SMILES	O=C(/N=C(NC12CC3CC(C1)CC(C2)C3)/c1ncccc1)c1ncccc1
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	18.6586 ± 0.0005 Å
b	18.6586 ± 0.0005 Å
c	11.1468 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	3880.68 ± 0.16 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	4
Space group number	114
Hermann-Mauguin space group symbol	P -4 21 c
Hall space group symbol	P -4 2n
Residual factor for all reflections	0.1257
Residual factor for significantly intense reflections	0.0758
Weighted residual factors for significantly intense reflections	0.1208
Weighted residual factors for all reflections included in the refinement	0.1403
Goodness-of-fit parameter for all reflections included in the refinement	1.144
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
237714 (current)	2019-11-24	cif/ Adding structures of 4088619 via cif-deposit CGI script.	4088619.cif