Crystallography Open Database

Information card for entry 7155936

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Structure parameters

Common name	[Cu(DPA-Me)2](OTf)2
Formula	C28 H30 Cu F6 N6 O6 S2
Calculated formula	C28 H30 Cu F6 N6 O6 S2
SMILES	[Cu]1234([n]5ccccc5C[N]1(Cc1[n]2cccc1)C)[n]1ccccc1C[N]3(Cc1[n]4cccc1)C.C(S(=O)(=O)[O-])(F)(F)F.C(S(=O)(=O)[O-])(F)(F)F
Title of publication	Experimental and mechanistic insights into copper(ii)–dioxygen catalyzed oxidative N-dealkylation of N-(2-pyridylmethyl)phenylamine and its derivatives
Authors of publication	Wang, Yang; Liu, Haixiong; Zhang, Xiaofeng; Zhang, Zilong; Huang, Deguang
Journal of publication	Org. Biomol. Chem.
Year of publication	2017
a	10.1705 ± 0.0004 Å
b	12.0872 ± 0.0004 Å
c	14.4087 ± 0.0006 Å
α	93.643 ± 0.003°
β	110.216 ± 0.004°
γ	95.074 ± 0.003°
Cell volume	1647.26 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0629
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for significantly intense reflections	0.1854
Weighted residual factors for all reflections included in the refinement	0.1872
Goodness-of-fit parameter for all reflections included in the refinement	1.144
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7155936.cif
202265	2017-10-24	cif/ Adding structures of 7155934, 7155935, 7155936, 7155937, 7155938 via cif-deposit CGI script.	7155936.cif