Crystallography Open Database

Information card for entry 4066987

Preview

Coordinates	4066987.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H29 N3 Ni
Calculated formula	C20 H29 N3 Ni
SMILES	[Ni]12([N](c3ccccc3N1c1ccccc1[N]2(C)C)(C)C)CC(C)C
Title of publication	Why Are (NN2)Ni Pincer Complexes Active for Alkyl−Alkyl Coupling: β-H Elimination Is Kinetically Accessible but Thermodynamically Uphill
Authors of publication	Breitenfeld, Jan; Vechorkin, Oleg; Corminboeuf, Clémence; Scopelliti, Rosario; Hu, Xile
Journal of publication	Organometallics
Year of publication	2010
Journal volume	29
Journal issue	17
Pages of publication	3686
a	8.123 ± 0.003 Å
b	13.87 ± 0.0017 Å
c	16.295 ± 0.005 Å
α	90°
β	93.43 ± 0.03°
γ	90°
Cell volume	1832.6 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1431
Residual factor for significantly intense reflections	0.1193
Weighted residual factors for significantly intense reflections	0.3017
Weighted residual factors for all reflections included in the refinement	0.3117
Goodness-of-fit parameter for all reflections included in the refinement	1.332
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
178561 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/69.	4066987.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4066987.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4066987.cif
34045	2012-02-13	../uploads/cif-deposit/cod/cif Adding structures of 4066986, 4066987 via cif-deposit CGI script.	4066987.cif