Crystallography Open Database

Information card for entry 4110467

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Structure parameters

Common name	05208
Formula	C46 H54 Cu N2 P S
Calculated formula	C46 H54 Cu N2 P S
SMILES	[Cu]1(N(C(=CC(=[N]1c1c(cccc1C(C)C)CSC)C)C)c1c(cccc1C(C)C)C(C)C)[P](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Effects of Thioether Substituents on the O2 Reactivity of β-Diketiminate-Cu(I) Complexes: Probing the Role of the Methionine Ligand in Copper Monooxygenases
Authors of publication	Nermeen W. Aboelella; Benjamin F. Gherman; Lyndal M. R. Hill; John T. York; Nicole Holm; Victor G. Young; Christopher J. Cramer; William B. Tolman
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	3445 - 3458
a	22.221 ± 0.003 Å
b	17.274 ± 0.002 Å
c	10.8415 ± 0.0015 Å
α	90°
β	92.558 ± 0.002°
γ	90°
Cell volume	4157.3 ± 0.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0653
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.1142
Weighted residual factors for all reflections included in the refinement	0.1201
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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