Crystallography Open Database

Information card for entry 7056826

Preview

Coordinates	7056826.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H22 Cl3 N3 O Zr
Calculated formula	C17 H22 Cl3 N3 O Zr
SMILES	[Zr]12(Cl)(Cl)(Cl)(n3cccc3C=[N]1CC[NH]2c1ccccc1)[O]1CCCC1
Title of publication	Synthesis and structural characterization of zirconium complexes supported by tridentate pyrrolide-imino ligands with pendant N-, O- and S-donor groups and their application in ethylene polymerization
Authors of publication	Pinheiro, A. C.; da Silva, S. M.; Roisnel, T.; Kirillov, E.; Carpentier, J.-F.; Casagrande, Osvaldo L.
Journal of publication	New Journal of Chemistry
Year of publication	2018
Journal volume	42
Journal issue	2
Pages of publication	1477
a	7.4895 ± 0.0004 Å
b	28.0652 ± 0.0015 Å
c	9.2016 ± 0.0006 Å
α	90°
β	91.862 ± 0.002°
γ	90°
Cell volume	1933.1 ± 0.19 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0458
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0654
Weighted residual factors for all reflections included in the refinement	0.0712
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation probe	x-ray
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
230302 (current)	2019-11-17	cif/ Updating files of 7056826, 7056827 Original log message: Adding full bibliography for 7056826--7056827.cif.	7056826.cif
204340	2017-12-19	cif/ Adding structures of 7056826, 7056827 via cif-deposit CGI script.	7056826.cif