Crystallography Open Database

Information card for entry 4080136

Preview

Coordinates	4080136.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H51 Al2 N2 Y
Calculated formula	C29 H51 Al2 N2 Y
SMILES	[Y]123([CH3][Al]([CH3]2)(C)C)([CH3][Al]([CH3]3)(C)C)N(c2ccccc2C(C)(C)C)C=[N]1c1ccccc1C(C)(C)C
Title of publication	C‒H Bond Activation and Isoprene Polymerization by Rare-Earth-Metal Tetramethylaluminate Complexes Bearing Formamidinato N-Ancillary Ligands
Authors of publication	Hamidi, Shima; Jende, Lars N.; Martin Dietrich, H.; Maichle-Mössmer, Cäcilia; Törnroos, Karl W.; Deacon, Glen B.; Junk, Peter C.; Anwander, Reiner
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	5
Pages of publication	1209
a	9.2439 ± 0.0003 Å
b	12.2091 ± 0.0004 Å
c	16.2281 ± 0.0005 Å
α	110.156 ± 0.002°
β	93.658 ± 0.002°
γ	106.79 ± 0.002°
Cell volume	1618.63 ± 0.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0472
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.0846
Weighted residual factors for all reflections included in the refinement	0.0896
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
178690 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/01.	4080136.cif
77241	2013-03-24	cif/ Adding structures of 4080128, 4080129, 4080130, 4080131, 4080132, 4080133, 4080134, 4080135, 4080136, 4080137 via cif-deposit CGI script.	4080136.cif