Crystallography Open Database

Information card for entry 4127947

Preview

Coordinates	4127947.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H84 Al N2 Na Si
Calculated formula	C49 H84 Al N2 Na Si
SMILES	C1(C(CC(C)(C)N1c1c(cccc1C(C)C)C(C)C)(C)C)=[AlH]=C1N(c2c(C(C)C)cccc2C(C)C)C(C)(C)CC1(C)C.[Na+].[Si-](C)(C(C)(C)C)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	13.647 ± 0.004 Å
b	27.147 ± 0.007 Å
c	13.569 ± 0.004 Å
α	90°
β	100.226 ± 0.007°
γ	90°
Cell volume	4947 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0724
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.1037
Weighted residual factors for all reflections included in the refinement	0.1117
Goodness-of-fit parameter for all reflections included in the refinement	1.113
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
221105 (current)	2019-11-02	cif/ Adding structures of 4127947 via cif-deposit CGI script.	4127947.cif