Crystallography Open Database

Information card for entry 1558646

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Coordinates	1558646.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45.5 H56 Al F3 N2
Calculated formula	C45.5 H56 Al F3 N2
Title of publication	Palladium-Catalysed C‒F Alumination of Fluorobenzenes: Mechanistic Diversity and Origin of Selectivity
Authors of publication	Rekhroukh, Feriel; Chen, Wenyi; Brown, Ryan; White, Andrew J. P.; Crimmin, Mark Richard
Journal of publication	Chemical Science
Year of publication	2020
a	25.104 ± 0.0008 Å
b	18.4374 ± 0.0008 Å
c	17.7897 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	8234 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	41
Hermann-Mauguin space group symbol	A e a 2
Hall space group symbol	A 2 -2ab
Residual factor for all reflections	0.0454
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0796
Weighted residual factors for all reflections included in the refinement	0.085
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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