Crystallography Open Database

Information card for entry 4064514

Preview

Coordinates	4064514.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H44 Br2 N2 Ni
Calculated formula	C54 H44 Br2 N2 Ni
SMILES	Br[Ni]1([N](=C2C(=[N]1c1c(cc(cc1C)C)C)c1cccc3c1c2ccc3)c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1)Br
Title of publication	2,6-Dibenzhydryl-N-(2-phenyliminoacenaphthylenylidene)-4-methylbenzenamine Nickel Dibromides: Synthesis, Characterization, and Ethylene Polymerization
Authors of publication	Liu, Hao; Zhao, Weizhen; Hao, Xiang; Redshaw, Carl; Huang, Wei; Sun, Wen-Hua
Journal of publication	Organometallics
Year of publication	2011
Journal volume	30
Journal issue	8
Pages of publication	2418
a	13.993 ± 0.003 Å
b	17.075 ± 0.003 Å
c	18.979 ± 0.004 Å
α	90°
β	105.35 ± 0.03°
γ	90°
Cell volume	4372.9 ± 1.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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 significantly intense reflections	0.0682
Weighted residual factors for significantly intense reflections	0.1674
Weighted residual factors for all reflections included in the refinement	0.1811
Goodness-of-fit parameter for all reflections included in the refinement	1.23
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
178539 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/45.	4064514.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4064514.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4064514.cif
32934	2012-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4064514, 4064515 via cif-deposit CGI script.	4064514.cif