Crystallography Open Database

Information card for entry 1550408

Preview

Coordinates	1550408.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H90 Al2 N4
Calculated formula	C62 H90 Al2 N4
SMILES	[Al]12([N](=C(C=C(N1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)CC[Al]1([N](=C(C=C(N1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)CC2
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	24.6053 ± 0.0003 Å
b	15.38681 ± 0.00019 Å
c	14.82658 ± 0.00016 Å
α	90°
β	96.6729 ± 0.0011°
γ	90°
Cell volume	5575.27 ± 0.11 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	0.0472
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.1058
Weighted residual factors for all reflections included in the refinement	0.1122
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
212908 (current)	2019-01-11	cif/ Adding structures of 1550403, 1550404, 1550405, 1550406, 1550407, 1550408 via cif-deposit CGI script.	1550408.cif