Crystallography Open Database

Information card for entry 4515604

Preview

Coordinates	4515604.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H80 Cl2 N6 Ni2
Calculated formula	C64 H80 Cl2 N6 Ni2
SMILES	[Ni]1([n]2c([Ni](Cl)([n]3c1cccc3)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)cccc2)(Cl)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
Title of publication	Elucidating the Mechanism of Aryl Aminations Mediated by NHC-Supported Nickel Complexes: Evidence for a Nonradical Ni(0)/Ni(II) Pathway
Authors of publication	Rull, Silvia G.; Funes-Ardoiz, Ignacio; Maya, Celia; Maseras, Feliu; Fructos, Manuel R.; Belderrain, Tomás R.; Nicasio, M. Carmen
Journal of publication	ACS Catalysis
Year of publication	2018
Journal volume	8
Journal issue	5
Pages of publication	3733
a	12.855 ± 0.003 Å
b	21.217 ± 0.004 Å
c	24.26 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	6617 ± 2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0802
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.0796
Weighted residual factors for all reflections included in the refinement	0.0867
Goodness-of-fit parameter for all reflections included in the refinement	0.952
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
225748 (current)	2019-11-10	cif/ Adding structures of 4515604 via cif-deposit CGI script.	4515604.cif