Crystallography Open Database

Information card for entry 7120601

7120600 << 7120601 >> 7120602

Preview

Coordinates	7120601.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H69 Cu N2
Calculated formula	C84 H67 Cu N2
SMILES	c12ccc3C(=c4ccc(c5c(cc(cc5c5ccccc5)c5ccccc5)c5ccccc5)[n]4[Cu]4([c]5(c6c1c(cc(c6)c1ccccc1)c1ccccc1)cccc[cH]45)n23)c1c(cc(cc1C)C)C.c1ccccc1.c1ccccc1.c1ccccc1
Title of publication	Reactivity of a Stable Copper-Dioxygen Complex
Authors of publication	Betley, Theodore; Iovan, Diana A.; Wrobel, Alexandra T.; McClelland, Arthur A.; Scharf, Austin B.; Edouard, Guy A.
Journal of publication	Chem. Commun.
Year of publication	2017
a	12.446 ± 0.004 Å
b	14.203 ± 0.004 Å
c	20.614 ± 0.006 Å
α	74.427 ± 0.005°
β	84.895 ± 0.005°
γ	64.576 ± 0.005°
Cell volume	3168.8 ± 1.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1242
Residual factor for significantly intense reflections	0.058
Weighted residual factors for significantly intense reflections	0.122
Weighted residual factors for all reflections included in the refinement	0.1482
Goodness-of-fit parameter for all reflections included in the refinement	1.006
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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