Crystallography Open Database

Information card for entry 4127945

Preview

Coordinates	4127945.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H63 Al N2
Calculated formula	C40 H63 Al N2
SMILES	[AlH](=C1N(c2c(cccc2C(C)C)C(C)C)C(CC1(C)C)(C)C)=C1N(c2c(cccc2C(C)C)C(C)C)C(CC1(C)C)(C)C
Title of publication	Lewis-Base Stabilization of the Parent Al(I) Hydride under Ambient Conditions.
Authors of publication	Mellerup, Soren K.; Cui, Yunshu; Fantuzzi, Felipe; Schmid, Paul; Goettel, James T.; Bélanger-Chabot, Guillaume; Arrowsmith, Merle; Krummenacher, Ivo; Ye, Qing; Engel, Volker; Engels, Bernd; Braunschweig, Holger
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	42
Pages of publication	16954 - 16960
a	9.602 ± 0.002 Å
b	12.341 ± 0.003 Å
c	16.807 ± 0.005 Å
α	89.029 ± 0.013°
β	86.294 ± 0.01°
γ	69.262 ± 0.01°
Cell volume	1858.6 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0645
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.1061
Weighted residual factors for all reflections included in the refinement	0.1136
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
221103 (current)	2019-11-02	cif/ Adding structures of 4127945 via cif-deposit CGI script.	4127945.cif