Crystallography Open Database

Information card for entry 4116651

Preview

Coordinates	4116651.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H44 N4 O S Ti
Calculated formula	C40 H44 N4 O S Ti
SMILES	[Ti]123(SC(C(O1)(C)C)(c1ccccc1)c1ccccc1)([N](=C1C=CC=CC=C1N2C)C)[N](=C1C=CC=CC=C1N3C)C.c1ccccc1
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	10.9698 ± 0.0007 Å
b	13.1873 ± 0.0009 Å
c	14.63 ± 0.0009 Å
α	115.08 ± 0.001°
β	94.619 ± 0.001°
γ	109.801 ± 0.002°
Cell volume	1740 ± 0.2 Å³
Cell temperature	188 ± 2 K
Ambient diffraction temperature	188 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0999
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.1331
Weighted residual factors for all reflections included in the refinement	0.1503
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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.	4116651.cif
72781	2013-01-27	cif/ Adding structures of 4116651 via cif-deposit CGI script.	4116651.cif