Crystallography Open Database

Information card for entry 1558643

Preview

Coordinates	1558643.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H45 Al F2 N2
Calculated formula	C35 H45 Al F2 N2
SMILES	C1(=CC(C)=[N]([Al](F)(N1c1c(cccc1C(C)C)C(C)C)c1c(cccc1)F)c1c(cccc1C(C)C)C(C)C)C
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	22.3034 ± 0.0005 Å
b	19.6726 ± 0.0005 Å
c	7.40067 ± 0.00018 Å
α	90°
β	90°
γ	90°
Cell volume	3247.16 ± 0.14 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	40
Hermann-Mauguin space group symbol	A m a 2
Hall space group symbol	A 2 -2a
Residual factor for all reflections	0.041
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0901
Weighted residual factors for all reflections included in the refinement	0.0936
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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