Crystallography Open Database

Information card for entry 4515603

Preview

Coordinates	4515603.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C110 H136 Cl3 N9 Ni3
Calculated formula	C110 H136 Cl3 N9 Ni3
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	26.6781 ± 0.0011 Å
b	16.5463 ± 0.0007 Å
c	22.7174 ± 0.0009 Å
α	90°
β	90.462 ± 0.002°
γ	90°
Cell volume	10027.7 ± 0.7 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0749
Residual factor for significantly intense reflections	0.0486
Weighted residual factors for significantly intense reflections	0.1026
Weighted residual factors for all reflections included in the refinement	0.1185
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation probe	x-ray
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
225747 (current)	2019-11-10	cif/ Adding structures of 4515603 via cif-deposit CGI script.	4515603.cif