Crystallography Open Database

Information card for entry 1513295

Preview

Coordinates	1513295.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26.5 H32 Br2 Cl N2 Ni
Calculated formula	C26.5 H32 Br2 Cl N2 Ni
SMILES	[Ni]1(Br)(Br)[N](c2c(C)cccc2C)=C2C(=[N]1c1c(cccc1C)C)[C@@]1(C)CC[C@@H]2C1(C)C.ClCCl.[Ni]1(Br)(Br)[N](c2c(C)cccc2C)=C2C(=[N]1c1c(cccc1C)C)[C@]1(C)CC[C@H]2C1(C)C.ClCCl
Title of publication	Thermostable α-Diimine Nickel(II) Catalyst for Ethylene Polymerization: Effects of the Substituted Backbone Structure on Catalytic Properties and Branching Structure of Polyethylene
Authors of publication	Liu, Feng-Shou; Hu, Hai-Bin; Xu, Ying; Guo, Li-Hua; Zai, Shao-Bo; Song, Ke-Ming; Gao, Hai-Yang; Zhang, Ling; Zhu, Fang-Ming; Wu, Qing
Journal of publication	Macromolecules
Year of publication	2009
Journal volume	42
Journal issue	20
Pages of publication	7789
a	18.845 ± 0.004 Å
b	16.514 ± 0.003 Å
c	19.589 ± 0.004 Å
α	90°
β	116.181 ± 0.003°
γ	90°
Cell volume	5470.8 ± 1.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.1037
Residual factor for significantly intense reflections	0.0572
Weighted residual factors for significantly intense reflections	0.1473
Weighted residual factors for all reflections included in the refinement	0.175
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513295.cif
139747	2015-06-28	cif/1 Fixing some Z values and formulae	1513295.cif
99216	2014-01-30	cif/ Adding structures of 1513295 via cif-deposit CGI script.	1513295.cif