Crystallography Open Database

Information card for entry 4114746

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Structure parameters

Formula	C34 H25 B Cu F20 N3
Calculated formula	C34 H25 B Cu F20 N3
SMILES	[Cu]12[N](CCC[NH]1CCC[N]2(C)C)(C)C.[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
Title of publication	Contrasting Copper-Dioxygen Chemistry Arising from Alike Tridentate Alkyltriamine Copper(I) Complexes
Authors of publication	Hong-Chang Liang; Christiana Xin Zhang; Mark J. Henson; Roger D. Sommer; Karen R. Hatwell; Susan Kaderli; Andreas D. Zuberbühler; Arnold L. Rheingold; Edward I. Solomon; Kenneth D. Karlin
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	4170 - 4171
a	18.1702 ± 0.001 Å
b	23.3832 ± 0.0013 Å
c	33.8378 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	14376.9 ± 1.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1307
Residual factor for significantly intense reflections	0.0808
Weighted residual factors for significantly intense reflections	0.1646
Weighted residual factors for all reflections included in the refinement	0.1898
Goodness-of-fit parameter for all reflections included in the refinement	1.155
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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