Crystallography Open Database

Information card for entry 4109912

Preview

Coordinates	4109912.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H42 Al4
Calculated formula	C18 H42 Al4
SMILES	[Al]12(C)[H][Al]3(C)[H][Al](C)(C)[C]1(=CC3([Al](C)(C)[H]2)CC(C)(C)C)C(C)(C)C
Title of publication	C-H Bond Activation by Hyperconjugation with Al-C Bonds and by Chelating Coordination of the Hydride Ion
Authors of publication	Werner Uhl; Andrej Vinogradov; Stefan Grimme
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	11259 - 11264
a	9.3371 ± 0.001 Å
b	11.4499 ± 0.0012 Å
c	11.7615 ± 0.0012 Å
α	78.416 ± 0.002°
β	85.403 ± 0.002°
γ	89.98 ± 0.002°
Cell volume	1227.7 ± 0.2 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.082
Residual factor for significantly intense reflections	0.0575
Weighted residual factors for significantly intense reflections	0.138
Weighted residual factors for all reflections included in the refinement	0.1514
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
178845 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/99.	4109912.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109912.cif
58690	2012-05-29	cif/ Adding structures of 4109912 via cif-deposit CGI script.	4109912.cif