Crystallography Open Database

Information card for entry 1549669

Preview

Coordinates	1549669.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C67 H54 Br2 Cl2 N2 Ni
Calculated formula	C67 H54 Br2 Cl2 N2 Ni
SMILES	Br[Ni]1([N](=C2C(=[N]1c1c(C(c3ccccc3)c3ccccc3)cc(cc1c1ccc(cc1)C)C)c1c3c2cccc3ccc1)c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)c1ccc(cc1)C)Br.ClCCl
Title of publication	Synthesis of polyolefin elastomers from unsymmetrical α-diimine nickel catalyzed olefin polymerization
Authors of publication	Fang, Jun; Sui, Xuelin; Li, Yougui; Chen, Changle
Journal of publication	Polymer Chemistry
Year of publication	2018
Journal volume	9
Journal issue	30
Pages of publication	4143
a	17.9769 ± 0.0015 Å
b	12.1378 ± 0.0011 Å
c	29.0552 ± 0.0018 Å
α	90°
β	116.588 ± 0.004°
γ	90°
Cell volume	5669.4 ± 0.8 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
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	0.1038
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.0921
Weighted residual factors for all reflections included in the refinement	0.1073
Goodness-of-fit parameter for all reflections included in the refinement	0.935
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
230967 (current)	2019-11-17	cif/ Updating files of 1549668, 1549669 Original log message: Adding full bibliography for 1549668--1549669.cif.	1549669.cif
208936	2018-07-10	cif/ Adding structures of 1549668, 1549669 via cif-deposit CGI script.	1549669.cif