Crystallography Open Database

Information card for entry 4512585

Preview

Coordinates	4512585.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H25 N3 Ni
Calculated formula	C20 H25 N3 Ni
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	9.7694 ± 0.0008 Å
b	14.6639 ± 0.0017 Å
c	12.8939 ± 0.0012 Å
α	90°
β	100.806 ± 0.007°
γ	90°
Cell volume	1814.4 ± 0.3 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0868
Residual factor for significantly intense reflections	0.0566
Weighted residual factors for significantly intense reflections	0.1115
Weighted residual factors for all reflections included in the refinement	0.1242
Goodness-of-fit parameter for all reflections included in the refinement	1.267
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
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.	4512585.cif
132747	2015-03-04	cif/ Updating files of 4512584, 4512585 Original log message: Adding full bibliography for 4512584--4512585.cif.	4512585.cif
130341	2015-02-04	cif/ Adding structures of 4512585 via cif-deposit CGI script.	4512585.cif