Crystallography Open Database

Information card for entry 4109488

Preview

Coordinates	4109488.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H36 Cl2 Cu N4 O9
Calculated formula	C31 H36 Cl2 Cu N4 O9
SMILES	[Cu]123([O]=C(C)C)[n]4ccccc4C[N]1(Cc1[n]2cccc1)Cc1[n]3c(ccc1)c1ccc(cc1)C(C)(C)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	Aryl Hydroxylation from a Mononuclear Copper-Hydroperoxo Species
Authors of publication	Debabrata Maiti; Heather R. Lucas; 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	6998 - 6999
a	16.498 ± 0.002 Å
b	11.7373 ± 0.0007 Å
c	17.08 ± 0.002 Å
α	90°
β	92.733 ± 0.011°
γ	90°
Cell volume	3303.6 ± 0.6 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0434
Residual factor for significantly intense reflections	0.0302
Weighted residual factors for significantly intense reflections	0.0776
Weighted residual factors for all reflections included in the refinement	0.082
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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.	4109488.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109488.cif
58262	2012-05-25	cif/ Adding structures of 4109488 via cif-deposit CGI script.	4109488.cif