Crystallography Open Database

Information card for entry 4123111

Preview

Coordinates	4123111.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H14 N4 Ni
Calculated formula	C20 H14 N4 Ni
SMILES	[Ni]123[n]4ccccc4c4[n]1c(ccc4)c1[n]2c(ccc1)c1[n]3cccc1
Title of publication	Ligand-controlled Regiodivergent Ni-Catalyzed Reductive Carboxylation of Allyl Esters with CO2.
Authors of publication	Moragas, Toni; Cornella, Josep; Martin, Ruben
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Pages of publication	141212124924001
a	19.79 ± 0.011 Å
b	25.183 ± 0.014 Å
c	6.297 ± 0.004 Å
α	90°
β	106.786 ± 0.016°
γ	90°
Cell volume	3005 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.1146
Residual factor for significantly intense reflections	0.0639
Weighted residual factors for significantly intense reflections	0.1327
Weighted residual factors for all reflections included in the refinement	0.159
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
179033 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/31.	4123111.cif
128648	2014-12-13	cif/ Adding structures of 4123111 via cif-deposit CGI script.	4123111.cif