Crystallography Open Database

Information card for entry 1548486

Preview

Coordinates	1548486.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C79 H66 Br2 Cl2 N4 Ni O2
Calculated formula	C79 H66 Br2 Cl2 N4 Ni O2
SMILES	[Ni]12(Br)(Br)([N](=Cc3n(=[O]1)cccc3)c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1)[N](=Cc1n(=[O]2)cccc1)c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1.ClCCl
Title of publication	Ethylene Polymerization and Copolymerization Using Nickel 2-Iminopyridine-N-oxide Catalysts: Modulation of Polymer Molecular Weights and Molecular-Weight Distributions
Authors of publication	Zou, Chen; Dai, Shengyu; Chen, Changle
Journal of publication	Macromolecules
Year of publication	2017
a	16.581 ± 0.0009 Å
b	16.5963 ± 0.0016 Å
c	16.8376 ± 0.0012 Å
α	85.765 ± 0.002°
β	68.695 ± 0.001°
γ	66.246 ± 0.001°
Cell volume	3936.8 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1409
Residual factor for significantly intense reflections	0.1009
Weighted residual factors for significantly intense reflections	0.2429
Weighted residual factors for all reflections included in the refinement	0.2703
Goodness-of-fit parameter for all reflections included in the refinement	1.12
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
204371 (current)	2017-12-20	cif/ Adding structures of 1548486 via cif-deposit CGI script.	1548486.cif