Crystallography Open Database

Information card for entry 4109462

Preview

Coordinates	4109462.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H25 Cl2 Cu N5 O9
Calculated formula	C20 H25 Cl2 Cu N5 O9
SMILES	[Cu]123([n]4ccccc4C[N]1(Cc1[n]2cccc1)Cc1[n]3c(N(C)C)ccc1)[OH2].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	Copper(II)-Hydroperoxo Complex Induced Oxidative N-Dealkylation Chemistry
Authors of publication	Debabrata Maiti; Amy A. Narducci Sarjeant; Kenneth D. Karlin
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	6720 - 6721
a	10.6813 ± 0.0014 Å
b	11.134 ± 0.003 Å
c	11.523 ± 0.002 Å
α	97.863 ± 0.019°
β	102.297 ± 0.013°
γ	110.115 ± 0.018°
Cell volume	1223.9 ± 0.5 Å³
Ambient diffraction temperature	110 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0462
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.0924
Weighted residual factors for all reflections included in the refinement	0.0947
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
178840 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/94.	4109462.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109462.cif
58236	2012-05-25	cif/ Adding structures of 4109462 via cif-deposit CGI script.	4109462.cif