Crystallography Open Database

Information card for entry 7229655

Preview

Coordinates	7229655.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(MeN?N)NiBr2
Formula	C45 H42 Br2 N2 Ni
Calculated formula	C45 H42 Br2 N2 Ni
SMILES	[Ni]1(Br)(Br)[N](=C(C(=[N]1c1c(cccc1C)C)C)C)c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1
Title of publication	Ligand steric effects on α-diimine nickel catalyzed ethylene and 1-hexene polymerization
Authors of publication	Sun, Jinlong; Wang, Fuzhou; Li, Weimin; Chen, Min
Journal of publication	RSC Advances
Year of publication	2017
Journal volume	7
Journal issue	87
Pages of publication	55051
a	9.1819 ± 0.0009 Å
b	23.1568 ± 0.0019 Å
c	19.0157 ± 0.0016 Å
α	90°
β	101.497 ± 0.003°
γ	90°
Cell volume	3962.1 ± 0.6 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2249
Residual factor for significantly intense reflections	0.1136
Weighted residual factors for significantly intense reflections	0.2199
Weighted residual factors for all reflections included in the refinement	0.2418
Goodness-of-fit parameter for all reflections included in the refinement	1.098
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
203970 (current)	2017-12-05	cif/ Adding structures of 7229654, 7229655, 7229656 via cif-deposit CGI script.	7229655.cif