Crystallography Open Database

Information card for entry 4123112

Preview

Coordinates	4123112.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H24 N4 Ni
Calculated formula	C28 H24 N4 Ni
SMILES	[Ni]12([n]3c4c(ccc3C)ccc3ccc([n]1c43)C)[n]1c3c(ccc1C)ccc1ccc([n]2c31)C
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	16.002 ± 0.002 Å
b	16.073 ± 0.002 Å
c	35.407 ± 0.005 Å
α	90°
β	102.854 ± 0.002°
γ	90°
Cell volume	8878 ± 2 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1724
Residual factor for significantly intense reflections	0.1456
Weighted residual factors for significantly intense reflections	0.3428
Weighted residual factors for all reflections included in the refinement	0.3669
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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.	4123112.cif
128649	2014-12-13	cif/ Adding structures of 4123112 via cif-deposit CGI script.	4123112.cif