Crystallography Open Database

Information card for entry 4121528

Preview

Coordinates	4121528.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H64 F6 Ni2 P4
Calculated formula	C34 H64 F6 Ni2 P4
SMILES	[C]12(=[C]([C]3(=[C](C(=C1F)F)([Ni]13[P](CC[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)F)F)([Ni]12[P](CC[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)F)F
Title of publication	On the catalytic hydrodefluorination of fluoroaromatics using nickel complexes: the true role of the phosphine.
Authors of publication	Arévalo, Alma; Tlahuext-Aca, Adrian; Flores-Alamo, Marcos; García, Juventino J
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	12
Pages of publication	4634 - 4639
a	14.4757 ± 0.0004 Å
b	16.3546 ± 0.0005 Å
c	16.9708 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	4017.74 ± 0.19 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0366
Residual factor for significantly intense reflections	0.0306
Weighted residual factors for significantly intense reflections	0.0631
Weighted residual factors for all reflections included in the refinement	0.0666
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation probe	x-ray
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
179017 (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 4/12/15.	4121528.cif
108221	2014-03-29	cif/ Adding structures of 4121528, 4121529 via cif-deposit CGI script.	4121528.cif