Crystallography Open Database

Information card for entry 4127946

Preview

Coordinates	4127946.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H63 Al Cl2 N2
Calculated formula	C40 H63 Al Cl2 N2
SMILES	Cl[Al](Cl)(=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	12.642 ± 0.006 Å
b	19.274 ± 0.008 Å
c	17.059 ± 0.007 Å
α	90°
β	111.537 ± 0.014°
γ	90°
Cell volume	3866 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0502
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.0966
Weighted residual factors for all reflections included in the refinement	0.1041
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	No
Has F_obs	No

Version history

Revision	Date	Message	Files
221104 (current)	2019-11-02	cif/ Adding structures of 4127946 via cif-deposit CGI script.	4127946.cif