Crystallography Open Database

Information card for entry 1550404

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Coordinates	1550404.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38.5 H57 Al N2
Calculated formula	C38.5 H57 Al N2
SMILES	[Al]12([N](=C(C=C(N1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)[CH2]=[CH]2CCCC.Cc1ccccc1
Title of publication	Reversible Alkene Binding and Allylic C‒H Activation with an Aluminium(I) Complex
Authors of publication	Bakewell, Clare; White, Andrew J. P.; Crimmin, Mark Richard
Journal of publication	Chemical Science
Year of publication	2019
a	19.4468 ± 0.0012 Å
b	18.4781 ± 0.0007 Å
c	20.5105 ± 0.0013 Å
α	90°
β	102.346 ± 0.007°
γ	90°
Cell volume	7199.8 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1114
Residual factor for significantly intense reflections	0.0752
Weighted residual factors for significantly intense reflections	0.1808
Weighted residual factors for all reflections included in the refinement	0.2093
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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