Crystallography Open Database

Information card for entry 1550894

Preview

Coordinates	1550894.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H37 Br2 N2 Ni
Calculated formula	C50 H37 Br2 N2 Ni
SMILES	[Ni]1(Br)(Br)[N](=C2C(=[N]1c1ccccc1C(c1ccccc1)c1ccccc1)c1cccc3cccc2c13)c1ccccc1C(c1ccccc1)c1ccccc1
Title of publication	Preparation and in situ chain-end-functionalization of branched ethylene oligomers by monosubstituted α-diimine nickel catalysts
Authors of publication	Ma, Xin; Hu, Xiaoqiang; Zhang, Yixin; Mu, Hongliang; Cui, Lei; Jian, Zhongbao
Journal of publication	Polymer Chemistry
Year of publication	2019
Journal volume	10
Journal issue	20
Pages of publication	2596
a	10.8539 ± 0.0006 Å
b	25.0242 ± 0.0015 Å
c	15.6817 ± 0.0009 Å
α	90°
β	100.3 ± 0.001°
γ	90°
Cell volume	4190.7 ± 0.4 Å³
Cell temperature	185 ± 2 K
Ambient diffraction temperature	185 ± 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	0.0748
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.0936
Weighted residual factors for all reflections included in the refinement	0.1043
Goodness-of-fit parameter for all reflections included in the refinement	0.911
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
225343 (current)	2019-11-08	cif/ Updating files of 1550892, 1550893, 1550894, 1550895 Original log message: Adding full bibliography for 1550892--1550895.cif.	1550894.cif
214650	2019-04-16	cif/ Adding structures of 1550892, 1550893, 1550894, 1550895 via cif-deposit CGI script.	1550894.cif