Crystallography Open Database

Information card for entry 4515602

Preview

Coordinates	4515602.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H54 N4 Ni
Calculated formula	C44 H54 N4 Ni
SMILES	[Ni]1(=C2N(C=CN2c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(C)C)([n]2c1cccc2C(C)(C)C)[n]1ccc2ccccc12
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	10.1006 ± 0.0007 Å
b	18.0014 ± 0.0013 Å
c	42.163 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	7666.3 ± 0.9 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
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	0.0689
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.0911
Weighted residual factors for all reflections included in the refinement	0.0976
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation probe	x-ray
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
225746 (current)	2019-11-10	cif/ Adding structures of 4515602 via cif-deposit CGI script.	4515602.cif