Crystallography Open Database

Information card for entry 7042850

Preview

Coordinates	7042850.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H39 Br2 N3 Ni O2
Calculated formula	C52 H39 Br2 N3 Ni O2
SMILES	[Ni]1(Br)(Br)[N](=C2C(=[N]1c1c(cccc1C)C)c1c3c2cccc3ccc1)c1c(C(c2ccccc2)c2ccccc2)cc(N(=O)=O)cc1C(c1ccccc1)c1ccccc1
Title of publication	Advancing polyethylene properties by incorporating ‒NO2 moiety in 1,2-bis(arylimino)acenaphthylylnickel precatalysts: Synthesis, characterization and ethylene polymerization
Authors of publication	Mahmood, Qaiser; Zemg, Yanning; Wang, Xinxin; Sun, Yang; Sun, Wen Hua
Journal of publication	Dalton Trans.
Year of publication	2017
a	10.577 ± 0.002 Å
b	10.776 ± 0.002 Å
c	13.294 ± 0.003 Å
α	72.25 ± 0.03°
β	88.46 ± 0.03°
γ	60.83 ± 0.03°
Cell volume	1246.5 ± 0.7 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0442
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.1154
Weighted residual factors for all reflections included in the refinement	0.1164
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
195889 (current)	2017-05-02	cif/ Adding structures of 7042850, 7042851 via cif-deposit CGI script.	7042850.cif