Crystallography Open Database

Information card for entry 4071392

Preview

Coordinates	4071392.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H60 Al2 N2 Ti
Calculated formula	C36 H60 Al2 N2 Ti
SMILES	[Ti]1([N](=C(C=C(N1c1c(cccc1C(C)C)C(C)C)C)C)c1c(C(C)C)cccc1C(C)C)(C)C1[Al]([CH3][Al]1(C)C)(C)C
Title of publication	Formation of a Titanium Complex with a TiCHAl2Structural Unit from LTiMe3and Trimethylaluminum§
Authors of publication	Nikiforov, Grigory B.; Roesky, Herbert W.; Heisen, Burkhard C.; Oswald, Rainer B.
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	11
Pages of publication	2544
a	9.772 ± 0.002 Å
b	10.029 ± 0.002 Å
c	20.808 ± 0.004 Å
α	87.45 ± 0.03°
β	87.38 ± 0.03°
γ	67.78 ± 0.03°
Cell volume	1885 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0656
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1199
Weighted residual factors for all reflections included in the refinement	0.1311
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178602 (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 4/07/13.	4071392.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4071392.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4071392.cif
43180	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4071392 via cif-deposit CGI script.	4071392.cif