Crystallography Open Database

Information card for entry 4300815

Preview

Coordinates	4300815.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Nitrilotris(3,5-di-tert-butyl-2-cresolato)](acetylacetonato)titanium(IV)
Formula	C50 H73 N O5 Ti
Calculated formula	C50 H73 N O5 Ti
SMILES	[Ti]1234(Oc5c(C[N]4(Cc4c(O1)c(cc(c4)C(C)(C)C)C(C)(C)C)Cc1c(O2)c(cc(c1)C(C)(C)C)C(C)(C)C)cc(cc5C(C)(C)C)C(C)(C)C)[O]=C(C)C=C(O3)C
Title of publication	Six-Coordinate Titanium Complexes of a Tripodal Aminetris(phenoxide) Ligand: Synthesis, Structure, and Dynamics
Authors of publication	Fortner, Kevin C.; Bigi, Julian P.; Brown, Seth N.
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Journal issue	8
Pages of publication	2803 - 2814
a	14.4659 ± 0.0007 Å
b	11.9192 ± 0.0006 Å
c	28.9215 ± 0.0015 Å
α	90°
β	103.075 ± 0.001°
γ	90°
Cell volume	4857.4 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.05
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for all reflections	0.1234
Weighted residual factors for significantly intense reflections	0.1167
Goodness-of-fit parameter for all reflections	1.019
Goodness-of-fit parameter for significantly intense reflections	1.04
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Version history is temporarily not available due to server issues.