Crystallography Open Database

Information card for entry 4116649

Preview

Coordinates	4116649.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H34 N4 O2 Ti
Calculated formula	C32 H34 N4 O2 Ti
SMILES	[Ti]123(O[C@@H](c4ccccc4)[C@@H](O1)c1ccccc1)([N](=C1C=CC=CC=C1N2C)C)[N](=C1C=CC=CC=C1N3C)C.[Ti]123(O[C@H](c4ccccc4)[C@H](O1)c1ccccc1)([N](=C1C=CC=CC=C1N2C)C)[N](=C1C=CC=CC=C1N3C)C
Title of publication	Synthesis of Unsymmetrical Diolate, Oxametallacyclopentene, Amido-Alkoxide and Thiolato-Alkoxide Complexes Using Dialkyl and Diaryl Titanium Aminotroponiminate Complexes: A Route to Unsymmetrical Vicinal Diols
Authors of publication	Dietrich P. Steinhuebel; Stephen J. Lippard
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	11762 - 11772
a	10.384 ± 0.003 Å
b	13.028 ± 0.004 Å
c	13.305 ± 0.005 Å
α	118.1 ± 0.02°
β	92.91 ± 0.04°
γ	110.73 ± 0.02°
Cell volume	1432.5 ± 1 Å³
Cell temperature	188 ± 2 K
Ambient diffraction temperature	188 ± 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	0.1618
Residual factor for significantly intense reflections	0.0868
Weighted residual factors for significantly intense reflections	0.168
Weighted residual factors for all reflections included in the refinement	0.2031
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
178937 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/66.	4116649.cif
72779	2013-01-27	cif/ Adding structures of 4116649 via cif-deposit CGI script.	4116649.cif