Crystallography Open Database

Information card for entry 4104260

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Coordinates	4104260.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20.24 H23.48 Cl2 Cu N3 O9
Calculated formula	C20.24 H23.48 Cl2 Cu N3 O9
Title of publication	Toluene and Ethylbenzene Aliphatic C-H Bond Oxidations Initiated by a Dicopper(II)-μ-1,2-Peroxo Complex
Authors of publication	Heather R. Lucas; Lei Li; Amy A. Narducci Sarjeant; Michael A. Vance; Edward I. Solomon; Kenneth D. Karlin
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	3230 - 3245
a	9.1046 ± 0.0005 Å
b	30.057 ± 0.007 Å
c	9.638 ± 0.0005 Å
α	90°
β	91.63 ± 0.004°
γ	90°
Cell volume	2636.4 ± 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	0.0832
Residual factor for significantly intense reflections	0.0565
Weighted residual factors for significantly intense reflections	0.1353
Weighted residual factors for all reflections included in the refinement	0.1433
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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