Crystallography Open Database

Information card for entry 4514359

Preview

Coordinates	4514359.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C94 H68 Br4 Cl4 N4 Ni2
Calculated formula	C94 H68 Br4 Cl4 N4 Ni2
SMILES	[Br]1[Ni]2([N](c3ccccc3c3cccc4ccccc34)=C(C(=[N]2c2ccccc2c2cccc3ccccc23)c2ccccc2)c2ccccc2)([Br][Ni]21([N](c1ccccc1c1cccc3ccccc13)=C(C(=[N]2c1ccccc1c1cccc2ccccc12)c1ccccc1)c1ccccc1)Br)Br.C(Cl)Cl.C(Cl)Cl
Title of publication	Synthesis of Polyethylenes with Controlled Branching with α-Diimine Nickel Catalysts and Revisiting Formation of Long-Chain Branching
Authors of publication	Pei, Lixia; Liu, Fengshou; Liao, Heng; Gao, Jie; Zhong, Liu; Gao, Haiyang; Wu, Qing
Journal of publication	ACS Catalysis
Year of publication	2018
Journal volume	8
Journal issue	2
Pages of publication	1104
a	11.4354 ± 0.0014 Å
b	18.923 ± 0.002 Å
c	18.566 ± 0.002 Å
α	90°
β	97.981 ± 0.002°
γ	90°
Cell volume	3978.6 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173.15 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	0.0946
Residual factor for significantly intense reflections	0.0473
Weighted residual factors for significantly intense reflections	0.1116
Weighted residual factors for all reflections included in the refinement	0.1371
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
206132 (current)	2018-02-04	cif/ Updating files of 4514359, 4514360, 4514361 Original log message: Adding full bibliography for 4514359--4514361.cif.	4514359.cif
205131	2018-01-13	cif/ Adding structures of 4514359 via cif-deposit CGI script.	4514359.cif