Crystallography Open Database

Information card for entry 7034070

Preview

Coordinates	7034070.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	{[(Ar[t-Bu]N)3Ti]2(4,4'-bpy)}{B(C6F5)4}2
Formula	C136 H120 B2 F42 N8 Ti2
Calculated formula	C136 H120 B2 F42 N8 Ti2
SMILES	[Ti](N(c1cc(cc(c1)C)C)C(C)(C)C)(N(c1cc(cc(c1)C)C)C(C)(C)C)(N(c1cc(C)cc(C)c1)C(C)(C)C)[n]1ccc(cc1)c1cc[n]([Ti](N(c2cc(cc(c2)C)C)C(C)(C)C)(N(c2cc(cc(c2)C)C)C(C)(C)C)N(c2cc(C)cc(C)c2)C(C)(C)C)cc1.[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.c1(F)c(F)cccc1
Title of publication	The titanium tris-anilide cation [Ti(N[(t)Bu]Ar)3](+) stabilized as its perfluoro-tetra-phenylborate salt: structural characterization and synthesis in connection with redox activity of 4,4'-bipyridine dititanium complexes.
Authors of publication	Spinney, Heather A.; Clough, Christopher R.; Cummins, Christopher C.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	15
Pages of publication	6784 - 6796
a	12.9999 ± 0.0016 Å
b	14.4638 ± 0.0018 Å
c	35.939 ± 0.005 Å
α	82.097 ± 0.002°
β	80.086 ± 0.002°
γ	83.947 ± 0.002°
Cell volume	6570.2 ± 1.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0727
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.0947
Weighted residual factors for all reflections included in the refinement	0.1034
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
180046 (current)	2016-03-25	cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/40.	7034070.cif
134971	2015-04-06	cif/ Updating files of 7034069, 7034070, 7034071, 7034072, 7034073 Original log message: Adding full bibliography for 7034069--7034073.cif.	7034070.cif
131909	2015-02-17	cif/ Adding structures of 7034069, 7034070, 7034071, 7034072, 7034073 via cif-deposit CGI script.	7034070.cif