Crystallography Open Database

Information card for entry 1558167

Preview

Coordinates	1558167.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C73 H57 Br2 Cl3 N2 Ni O
Calculated formula	C73 H57 Br2 Cl3 N2 Ni O
SMILES	Br[Ni]1(Br)[N](=C(C(=[N]1c1c(C(c2ccccc2)c2ccccc2)cc(cc1C(c1ccccc1)c1ccccc1)C)C)C)c1c2c(c(OC)c3c1C1c4ccccc4C3c3c1cccc3)C1c3c(C2c2c1cccc2)cccc3.ClC(Cl)Cl
Title of publication	Comprehensive studies of the ligand electronic effect on unsymmetrical α-diimine nickel(ii) promoted ethylene (co)polymerizations
Authors of publication	Hu, Xiaoqiang; Wang, Chaoqun; Jian, Zhongbao
Journal of publication	Polymer Chemistry
Year of publication	2020
Journal volume	11
Journal issue	24
Pages of publication	4005 - 4012
a	26.3082 ± 0.0011 Å
b	13.2167 ± 0.0006 Å
c	19.661 ± 0.0008 Å
α	90°
β	94.33 ± 0.002°
γ	90°
Cell volume	6816.8 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 K
Number of distinct elements	7
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	0.0568
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for significantly intense reflections	0.1477
Weighted residual factors for all reflections included in the refinement	0.1492
Goodness-of-fit parameter for all reflections included in the refinement	1.091
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
257931 (current)	2020-10-06	cif/ Updating files of 1558167, 1558168 Original log message: Adding full bibliography for 1558167--1558168.cif.	1558167.cif
254001	2020-07-06	cif/ Updating files of 1558167, 1558168 Original log message: Adding full bibliography for 1558167--1558168.cif.	1558167.cif
252565	2020-06-03	cif/ Adding structures of 1558167, 1558168 via cif-deposit CGI script.	1558167.cif