Crystallography Open Database

Information card for entry 4107822

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Structure parameters

Formula	C45 H48 B Cu F20 N11 O3
Calculated formula	C45 H48 B Cu F20 N11 O3
SMILES	[Cu]123(ON(=O)=O)[N](=C(N(C)C)N(C)C)CC[N]1(CC[N]2=C(N(C)C)N(C)C)CC[N]3=C(N(C)C)N(C)C.[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	13.433 ± 0.003 Å
b	13.442 ± 0.004 Å
c	17.5504 ± 0.0016 Å
α	70.037 ± 0.017°
β	74.295 ± 0.014°
γ	60.28 ± 0.03°
Cell volume	2566.7 ± 1.2 Å³
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	0.1204
Residual factor for significantly intense reflections	0.066
Weighted residual factors for significantly intense reflections	0.0965
Weighted residual factors for all reflections included in the refinement	0.1174
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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