Crystallography Open Database

Information card for entry 7120599

7120598 << 7120599 >> 7120600

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Coordinates	7120599.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H61 Cu N2 O2
Calculated formula	C78 H61 Cu N2 O2
SMILES	[Cu]12(OO1)n1c(C(=c3[n]2c(cc3)c2c(c3ccccc3)cc(c3ccccc3)cc2c2ccccc2)c2c(cc(cc2C)C)C)ccc1c1c(cc(cc1c1ccccc1)c1ccccc1)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	12.4948 ± 0.0007 Å
b	14.4326 ± 0.0008 Å
c	18.0433 ± 0.001 Å
α	96.006 ± 0.001°
β	105.681 ± 0.001°
γ	104.743 ± 0.001°
Cell volume	2976.5 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.97 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.041
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for significantly intense reflections	0.074
Weighted residual factors for all reflections included in the refinement	0.0781
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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