Crystallography Open Database

Information card for entry 4078764

Preview

Coordinates	4078764.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H54 Br N5 Ni
Calculated formula	C38 H54 Br N5 Ni
SMILES	[Ni](Br)(=C1N(C=CN1C(C)C)C(C)C)(=C1N(C=CN1C(C)C)C(C)C)c1ccc(N(C)C)cc1.c1ccccc1.c1ccccc1
Title of publication	C‒Br Activation of Aryl Bromides at Ni0(NHC)2: Stoichiometric Reactions, Catalytic Application in Suzuki‒Miyaura Cross-Coupling, and Catalyst Degradation
Authors of publication	Zell, Thomas; Fischer, Peter; Schmidt, David; Radius, Udo
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	14
Pages of publication	5065
a	19.215 ± 0.004 Å
b	9.0535 ± 0.0018 Å
c	23.233 ± 0.005 Å
α	90°
β	108.52 ± 0.03°
γ	90°
Cell volume	3832.4 ± 1.5 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 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	0.0647
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1104
Weighted residual factors for all reflections included in the refinement	0.1169
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
178676 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/87.	4078764.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4078764.cif
66388	2012-09-09	cif/ Adding structures of 4078764, 4078765 via cif-deposit CGI script.	4078764.cif