Crystallography Open Database

Information card for entry 7118174

Preview

Coordinates	7118174.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21.5 H31 F N3 Ni O2.5
Calculated formula	C21.5 H31 F N3 Ni O2.5
SMILES	[Ni]12([N]3=C(C=C4N2C(=CC2=[N]1[C@H](CO2)C(C)C)CC4)OC[C@@H]3C(C)C)F.c1(ccccc1)C.O
Title of publication	Catalytic C-F bond activation of geminal difluorocyclopropanes by nickel(I) complexes via a radical mechanism
Authors of publication	Jan Wenz; Christoph A. Rettenmeier; Hubert Wadepohl; Lutz H. Gade
Journal of publication	Chem.Commun.
Year of publication	2016
Journal volume	52
Pages of publication	202
a	10.777 ± 0.008 Å
b	10.97 ± 0.008 Å
c	36.58 ± 0.03 Å
α	90°
β	90°
γ	90°
Cell volume	4325 ± 6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	6
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	0.0356
Residual factor for significantly intense reflections	0.0297
Weighted residual factors for significantly intense reflections	0.064
Weighted residual factors for all reflections included in the refinement	0.0666
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
176429 (current)	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary.	7118174.cif
171609	2015-12-18	cif/ Adding structures of 7118172, 7118173, 7118174, 7118175, 7118176 via cif-deposit CGI script.	7118174.cif