Crystallography Open Database

Information card for entry 1545691

Preview

Coordinates	1545691.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C65 H50 Br2 N2 Ni
Calculated formula	C65 H50 Br2 N2 Ni
SMILES	[Ni]1(Br)(Br)[N](=C2C(=[N]1c1c(cc(cc1C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)c1c3c2cccc3ccc1)c1c(cccc1C)C
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	10.302 ± 0.002 Å
b	19.2 ± 0.004 Å
c	25.761 ± 0.005 Å
α	90°
β	93.99 ± 0.03°
γ	90°
Cell volume	5083.1 ± 1.8 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0875
Residual factor for significantly intense reflections	0.0778
Weighted residual factors for significantly intense reflections	0.2153
Weighted residual factors for all reflections included in the refinement	0.2374
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
214153 (current)	2019-03-18	cif/1 Fixing Z values and formulae	1545691.cif
195237	2017-04-06	cif/ Adding structures of 1545691, 1545692 via cif-deposit CGI script.	1545691.cif