Crystallography Open Database

Information card for entry 4505633

Preview

Coordinates	4505633.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H52 Br2 N4 Ni
Calculated formula	C38 H52 Br2 N4 Ni
SMILES	c1cccc2[n]1[Ni]1([NH](c3c(cccc3C(C)C)C(C)C)[C@H](C)c3cccc[n]13)(Br)([NH]([C@H]2C)c1c(cccc1C(C)C)C(C)C)Br
Title of publication	Substituent Effects of Pyridine-amine Nickel Catalyst Precursors on Ethylene Polymerization
Authors of publication	Zai, Shaobo; Gao, Haiyang; Huang, Zengfang; Hu, Haibin; Wu, Han; Wu, Qing
Journal of publication	ACS Catalysis
Year of publication	2012
Journal volume	2
Journal issue	3
Pages of publication	433
a	11.7518 ± 0.0017 Å
b	10.9119 ± 0.0016 Å
c	18.5929 ± 0.0019 Å
α	90°
β	128.486 ± 0.006°
γ	90°
Cell volume	1866.3 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0699
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0898
Weighted residual factors for all reflections included in the refinement	0.104
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
179591 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/56.	4505633.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4505633.cif
51863	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4505633 via cif-deposit CGI script.	4505633.cif