Crystallography Open Database

Information card for entry 4078106

Preview

Coordinates	4078106.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H61 Al N4 Si
Calculated formula	C31 H61 Al N4 Si
SMILES	[Al]1(N(C(=N\C2CCCCC2)\C(=C[N]21CCN(CC2)C)[Si](C)(C)C)C1CCCCC1)(CC(C)C)CC(C)C
Title of publication	Generation of Weakly Bound Al‒N Lewis Pairs by Hydroalumination of Ynamines and the Activation of Small Molecules: Phenylethyne and Dicyclohexylcarbodiimide
Authors of publication	Holtrichter-Rößmann, Thorsten; Rösener, Christian; Hellmann, Johannes; Uhl, Werner; Würthwein, Ernst-Ulrich; Fröhlich, Roland; Wibbeling, Birgit
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	8
Pages of publication	3272
a	10.9837 ± 0.0002 Å
b	16.3149 ± 0.0003 Å
c	20.0517 ± 0.0004 Å
α	90°
β	102.296 ± 0.001°
γ	90°
Cell volume	3510.8 ± 0.12 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.0535
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.1322
Weighted residual factors for all reflections included in the refinement	0.1382
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
178670 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/81.	4078106.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4078106.cif
57709	2012-05-18	cif/ Adding structures of 4078106 via cif-deposit CGI script.	4078106.cif