Crystallography Open Database

Information card for entry 4126863

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Coordinates	4126863.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41.5 H44 Cu2 F9 N8 O11 S3
Calculated formula	C41.5 H44 Cu2 F9 N8 O11 S3
Title of publication	Thermodynamics of a μ-oxo Dicopper(II) Complex for Hydrogen Atom Abstraction.
Authors of publication	Ali, Ghazanfar; VanNatta, Peter E.; Ramirez, David A.; Light, Kenneth M.; Kieber-Emmons, Matthew T
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
a	10.2039 ± 0.0002 Å
b	13.4425 ± 0.0003 Å
c	20.8754 ± 0.0004 Å
α	75.4849 ± 0.001°
β	77.9502 ± 0.001°
γ	72.9084 ± 0.0011°
Cell volume	2621.18 ± 0.09 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0914
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.1304
Weighted residual factors for all reflections included in the refinement	0.1509
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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