Crystallography Open Database

Information card for entry 4132325

Preview

Coordinates	4132325.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H52 Br2 N2 Ni
Calculated formula	C50 H52 Br2 N2 Ni
SMILES	Br[Ni]1(Br)[N](c2c(C(c3ccccc3)(C)C)cc(cc2)C(C)(C)C)=C2C(=[N]1c1ccc(cc1C(c1ccccc1)(C)C)C(C)(C)C)c1cccc3cccc2c13
Title of publication	Synthesis of Semicrystalline Polyolefin Materials: Precision Methyl Branching via Stereoretentive Chain Walking.
Authors of publication	Vaccarello, David N.; O'Connor, Kyle S; Iacono, Pasquale; Rose, Jeffrey M.; Cherian, Anna E.; Coates, Geoffrey W.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	20
Pages of publication	6208 - 6211
a	9.04574 ± 0.00005 Å
b	25.29692 ± 0.00013 Å
c	19.03833 ± 0.00011 Å
α	90°
β	103.191 ± 0.0005°
γ	90°
Cell volume	4241.58 ± 0.04 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 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	0.0274
Residual factor for significantly intense reflections	0.0254
Weighted residual factors for significantly intense reflections	0.0661
Weighted residual factors for all reflections included in the refinement	0.0671
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
242311 (current)	2019-11-26	cif/ Adding structures of 4132325 via cif-deposit CGI script.	4132325.cif