Crystallography Open Database

Information card for entry 4107821

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Structure parameters

Formula	C45 H48 B Cu F20 N11 O2
Calculated formula	C45 H48 B Cu F20 N11 O2
SMILES	[Cu]123([N](=C(N(C)C)N(C)C)CC[N]3(CC[N]1=C(N(C)C)N(C)C)CC[N]2=C(N(C)C)N(C)C)ON=O.[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
Title of publication	Reaction of a Copper-Dioxygen Complex with Nitrogen Monoxide (.NO) Leads to a Copper(II)-Peroxynitrite Species
Authors of publication	Debabrata Maiti; Dong-Heon Lee; Amy A. Narducci Sarjeant; Monita Y. M. Pau; Edward I. Solomon; Katya Gaoutchenova; Jörg Sundermeyer; Kenneth D. Karlin
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	6700 - 6701
a	13.318 ± 0.002 Å
b	13.43 ± 0.003 Å
c	17.498 ± 0.003 Å
α	70.438 ± 0.018°
β	74.727 ± 0.015°
γ	60.84 ± 0.02°
Cell volume	2556.1 ± 1 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	0.0537
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.0824
Weighted residual factors for all reflections included in the refinement	0.0859
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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