Crystallography Open Database

Information card for entry 4513779

Preview

Coordinates	4513779.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H22 Cl N3 Ni
Calculated formula	C18 H22 Cl N3 Ni
Title of publication	From Dimethylamine to Pyrrolidine: The Development of an Improved Nickel Pincer Complex for Cross-Coupling of Nonactivated Secondary Alkyl Halides
Authors of publication	Perez Garcia, Pablo M.; Di Franco, Thomas; Epenoy, Alexandre; Scopelliti, Rosario; Hu, Xile
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	1
Pages of publication	258
a	17.067 ± 0.004 Å
b	10.4806 ± 0.0018 Å
c	18.8193 ± 0.0014 Å
α	90°
β	95.005 ± 0.011°
γ	90°
Cell volume	3353.4 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0983
Residual factor for significantly intense reflections	0.0815
Weighted residual factors for significantly intense reflections	0.167
Weighted residual factors for all reflections included in the refinement	0.174
Goodness-of-fit parameter for all reflections included in the refinement	1.299
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
175763 (current)	2016-02-04	cif/ Updating files of 4513779 Original log message: Adding full bibliography for 4513779.cif.	4513779.cif
171800	2016-01-01	cif/ Adding structures of 4513779 via cif-deposit CGI script.	4513779.cif