Crystallography Open Database

Information card for entry 7118172

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Structure parameters

Formula	C18 H26 N3 Ni O2
Calculated formula	C18 H26 N3 Ni O2
SMILES	[Ni]12[N]3[C@H](COC=3C=C3N1C(=CC1=[N]2[C@H](CO1)C(C)C)CC3)C(C)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	5.79 ± 0.003 Å
b	10.095 ± 0.005 Å
c	29.897 ± 0.014 Å
α	90°
β	90°
γ	90°
Cell volume	1747.5 ± 1.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 1 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	0.039
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for significantly intense reflections	0.0657
Weighted residual factors for all reflections included in the refinement	0.0682
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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.	7118172.cif
171609	2015-12-18	cif/ Adding structures of 7118172, 7118173, 7118174, 7118175, 7118176 via cif-deposit CGI script.	7118172.cif