Crystallography Open Database

Information card for entry 4121903

4121902 << 4121903 >> 4121904

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Coordinates	4121903.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H36 Cl2 Cu N4 O6
Calculated formula	C45 H36 Cl2 Cu N4 O6
Title of publication	Halide-Promoted Dioxygenolysis of a Carbon-Carbon Bond by a Copper(II) Diketonate Complex.
Authors of publication	Allpress, Caleb J.; Miłaczewska, Anna; Borowski, Tomasz; Bennett, Jami R.; Tierney, David L.; Arif, Atta M.; Berreau, Lisa M.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	22
Pages of publication	7821
a	12.7335 ± 0.0002 Å
b	19.3738 ± 0.0002 Å
c	31.7858 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	7841.44 ± 0.18 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 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	0.0729
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.0882
Weighted residual factors for all reflections included in the refinement	0.1008
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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