Crystallography Open Database

Information card for entry 1545692

Preview

Coordinates	1545692.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C69 H58 Br2 N2 Ni
Calculated formula	C69 H58 Br2 N2 Ni
SMILES	[Ni]1(Br)(Br)[N](=C2C(=[N]1c1c(C(C)C)cccc1C(C)C)c1c3c2cccc3ccc1)c1c(C(c2ccccc2)c2ccccc2)cc(cc1C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1
Title of publication	Elastomeric polyethylenes accessible via ethylene homo-polymerization using an unsymmetrical α-diimino-nickel catalyst
Authors of publication	Wang, Xinxin; Fan, Linlin; Ma, Yanping; Guo, Cunyue; Solan, Gregory; Sun, Yang; Sun, Wen Hua
Journal of publication	Polym. Chem.
Year of publication	2017
a	15.579 ± 0.003 Å
b	20.196 ± 0.004 Å
c	21.046 ± 0.004 Å
α	90°
β	94.22 ± 0.03°
γ	90°
Cell volume	6604 ± 2 Å³
Cell temperature	446 ± 2 K
Ambient diffraction temperature	446 ± 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	0.1232
Residual factor for significantly intense reflections	0.0944
Weighted residual factors for significantly intense reflections	0.2417
Weighted residual factors for all reflections included in the refinement	0.2632
Goodness-of-fit parameter for all reflections included in the refinement	1.124
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
195237 (current)	2017-04-06	cif/ Adding structures of 1545691, 1545692 via cif-deposit CGI script.	1545692.cif