Crystallography Open Database

Information card for entry 4109935

Preview

Coordinates	4109935.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H26 Br2 N2 Ni
Calculated formula	C20 H26 Br2 N2 Ni
SMILES	Br[Ni]1(Br)[NH]([C@@H]2CCCC[C@H]2[NH]1Cc1ccccc1)Cc1ccccc1
Title of publication	Scope and Mechanism of Enantioselective Michael Additions of 1,3-Dicarbonyl Compounds to Nitroalkenes Catalyzed by Nickel(II)-Diamine Complexes
Authors of publication	David A. Evans; Shizue Mito; Daniel Seidel
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	11583 - 11592
a	15.946 ± 0.006 Å
b	27.927 ± 0.011 Å
c	9.417 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	4194 ± 3 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0406
Residual factor for significantly intense reflections	0.0309
Weighted residual factors for significantly intense reflections	0.0584
Weighted residual factors for all reflections included in the refinement	0.0615
Goodness-of-fit parameter for all reflections included in the refinement	0.987
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
178845 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/99.	4109935.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109935.cif
58714	2012-05-30	cif/ Adding structures of 4109935 via cif-deposit CGI script.	4109935.cif