Crystallography Open Database

Information card for entry 7118175

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Structure parameters

Formula	C15 H12 F2
Calculated formula	C15 H12 F2
SMILES	FC1(F)C(c2ccccc2)(c2ccccc2)C1
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	24.87 ± 0.015 Å
b	5.944 ± 0.004 Å
c	16.266 ± 0.01 Å
α	90°
β	107.995 ± 0.007°
γ	90°
Cell volume	2287 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0639
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.1099
Weighted residual factors for all reflections included in the refinement	0.1185
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7118175.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7118175.cif
171609	2015-12-18	cif/ Adding structures of 7118172, 7118173, 7118174, 7118175, 7118176 via cif-deposit CGI script.	7118175.cif