Crystallography Open Database

Information card for entry 7042851

Preview

Coordinates	7042851.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H53 Br2 N3 Ni O3
Calculated formula	C58 H53 Br2 N3 Ni O3
SMILES	Br[Ni]1(Br)[N](c2c(cccc2CC)CC)=C2C(=[N]1c1c(C(c3ccccc3)c3ccccc3)cc(N(=O)=O)cc1C(c1ccccc1)c1ccccc1)c1c3c2cccc3ccc1.O(CC)CC
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	14.378 ± 0.003 Å
b	11.187 ± 0.002 Å
c	30.36 ± 0.006 Å
α	90°
β	94.51 ± 0.03°
γ	90°
Cell volume	4868.2 ± 1.7 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0562
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for significantly intense reflections	0.1349
Weighted residual factors for all reflections included in the refinement	0.1366
Goodness-of-fit parameter for all reflections included in the refinement	1.0618
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.	7042851.cif