Crystallography Open Database

Information card for entry 1547494

Preview

Coordinates	1547494.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H48 Br2 N2 Ni
Calculated formula	C56 H48 Br2 N2 Ni
SMILES	Br[Ni]1(Br)[N](c2c(C(c3ccccc3)c3ccccc3)cc(C(C)(C)C)cc2C(c2ccccc2)c2ccccc2)=C2C(=[N]1c1c(cccc1C)C)c1cccc3cccc2c13
Title of publication	Ultra-high molecular weight elastomeric polyethylene using an electronically and sterically enhanced nickel catalyst
Authors of publication	Mahmood, Qaiser; Zemg, Yanning; Yue, Erlin; Solan, Gregory; Liang, Tongling; Sun, Wen Hua
Journal of publication	Polym. Chem.
Year of publication	2017
a	12.777 ± 0.003 Å
b	19.699 ± 0.004 Å
c	18.981 ± 0.004 Å
α	90°
β	106.55 ± 0.03°
γ	90°
Cell volume	4579.5 ± 1.9 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	5
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	0.0486
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.1158
Weighted residual factors for all reflections included in the refinement	0.1175
Goodness-of-fit parameter for all reflections included in the refinement	1.139
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
201549 (current)	2017-09-30	cif/ Adding structures of 1547494, 1547495, 1547496 via cif-deposit CGI script.	1547494.cif