Crystallography Open Database

Information card for entry 4104262

Preview

Coordinates	4104262.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C195.6 H122 B4 Cu4 F80 N12 O11.4
Calculated formula	C195.6 H122 B4 Cu4 F80 N12 O11.4
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	17.232 ± 0.003 Å
b	18.005 ± 0.006 Å
c	18.767 ± 0.006 Å
α	115.41 ± 0.03°
β	109.99 ± 0.02°
γ	94.716 ± 0.019°
Cell volume	4759 ± 3 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 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	0.257
Residual factor for significantly intense reflections	0.0883
Weighted residual factors for significantly intense reflections	0.158
Weighted residual factors for all reflections included in the refinement	0.2072
Goodness-of-fit parameter for all reflections included in the refinement	0.868
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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