Crystallography Open Database

Information card for entry 7118176

Preview

Coordinates	7118176.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H13 F
Calculated formula	C15 H13 F
SMILES	FC(=C(c1ccccc1)c1ccccc1)C
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	7.74284 ± 0.00013 Å
b	17.2689 ± 0.0002 Å
c	8.39473 ± 0.00013 Å
α	90°
β	91.1751 ± 0.0015°
γ	90°
Cell volume	1122.23 ± 0.03 Å³
Cell temperature	120 ± 1 K
Ambient diffraction temperature	120 ± 1 K
Number of distinct elements	3
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0258
Residual factor for significantly intense reflections	0.0255
Weighted residual factors for significantly intense reflections	0.0654
Weighted residual factors for all reflections included in the refinement	0.0656
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_cif_authors_sg_Hall tag with _cod_original_sg_symbol_Hall tag and _cod_cif_authors_sg_H-M tag with _cod_original_sg_symbol_H-M tag in multiple entries sine the replaced tags are deprecated according to the COD CIF dictionary.	7118176.cif
171609	2015-12-18	cif/ Adding structures of 7118172, 7118173, 7118174, 7118175, 7118176 via cif-deposit CGI script.	7118176.cif