Crystallography Open Database

Information card for entry 4512584

Preview

Coordinates	4512584.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H20 Cl N3 Ni
Calculated formula	C12 H20 Cl N3 Ni
SMILES	[Ni]12(Cl)[N](C)(C)c3ccccc3N1CC[N]2(C)C
Title of publication	Nickel-Catalyzed Direct Alkylation of Terminal Alkynes at Room Temperature: A Hemilabile Pincer Ligand Enhances Catalytic Activity
Authors of publication	Pérez García, Pablo M.; Ren, Peng; Scopelliti, Rosario; Hu, Xile
Journal of publication	ACS Catalysis
Year of publication	2015
Journal volume	5
Journal issue	2
Pages of publication	1164
a	16.1973 ± 0.0014 Å
b	9.2551 ± 0.0007 Å
c	18.251 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2736 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.056
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for significantly intense reflections	0.0595
Weighted residual factors for all reflections included in the refinement	0.0651
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
179672 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/25.	4512584.cif
132747	2015-03-04	cif/ Updating files of 4512584, 4512585 Original log message: Adding full bibliography for 4512584--4512585.cif.	4512584.cif
130340	2015-02-04	cif/ Adding structures of 4512584 via cif-deposit CGI script.	4512584.cif