Crystallography Open Database

Information card for entry 4084644

Preview

Coordinates	4084644.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15.33 H24.33 F0.33 Ni0.33 P0.67
Calculated formula	C15.3333 H24.3333 F0.333333 Ni0.333333 P0.666667
Title of publication	On the Feasibility of Nickel-Catalyzed Trifluoromethylation of Aryl Halides
Authors of publication	Jover, Jesús; Miloserdov, Fedor M.; Benet-Buchholz, Jordi; Grushin, Vladimir V.; Maseras, Feliu
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	22
Pages of publication	6531
a	18.5107 ± 0.0019 Å
b	9.6749 ± 0.0007 Å
c	25.136 ± 0.002 Å
α	90°
β	109.961 ± 0.004°
γ	90°
Cell volume	4231.2 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0661
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for significantly intense reflections	0.091
Weighted residual factors for all reflections included in the refinement	0.1159
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
178735 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/46.	4084644.cif
131425	2015-02-07	cif/ Updating files of 4084644, 4084645, 4084646, 4084647, 4084648, 4084649, 4084650, 4084651 Original log message: Adding full bibliography for 4084644--4084651.cif.	4084644.cif
126626	2014-11-07	cif/ Adding structures of 4084644, 4084645, 4084646, 4084647, 4084648, 4084649, 4084650, 4084651 via cif-deposit CGI script.	4084644.cif