Crystallography Open Database

Information card for entry 4088534

Preview

Coordinates	4088534.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H56 Br4 N4 Ni2 O2
Calculated formula	C56 H56 Br4 N4 Ni2 O2
SMILES	c1cccc2[n]1[Ni]1(Br)([N](=C2C)c2cccc3cccc(c4cc(C)cc(C)c4)c23)[Br][Ni]2([n]3ccccc3C(C)=[N]2c2cccc3cccc(c4cc(C)cc(C)c4)c23)([Br]1)Br.C(=O)(C)C.C(=O)(C)C
Title of publication	Synthesis of Branched Polyethylene with “Half-Sandwich” Pyridine-Imine Nickel Complexes
Authors of publication	Chen, Zhou; Allen, Kate E.; White, Peter S.; Daugulis, Olafs; Brookhart, Maurice
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	11
Pages of publication	1756
a	9.5363 ± 0.0004 Å
b	10.2016 ± 0.0004 Å
c	14.0506 ± 0.0006 Å
α	96.9349 ± 0.0016°
β	97.0991 ± 0.0017°
γ	107.722 ± 0.0016°
Cell volume	1273.81 ± 0.09 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0268
Residual factor for significantly intense reflections	0.0254
Weighted residual factors for significantly intense reflections	0.064
Weighted residual factors for all reflections included in the refinement	0.0648
Goodness-of-fit parameter for all reflections included in the refinement	1.082
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
237651 (current)	2019-11-24	cif/ Adding structures of 4088534 via cif-deposit CGI script.	4088534.cif