Crystallography Open Database

Information card for entry 7048569

Preview

Coordinates	7048569.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(MeClamp)Ti . 2 CH3CN
Chemical name	κ6-[Tris(2-(3,5-di-tert-butyl-2-oxyphenyl)amido-4-methylphenyl)amino]titanium(IV) diacetonitrile solvate
Formula	C67 H84 N6 O3 Ti
Calculated formula	C67 H84 N6 O3 Ti
Title of publication	On the border between localization and delocalization: tris(iminoxolene)titanium(iv).
Authors of publication	Marshall-Roth, Travis; Yao, Kun; Parkhill, John A.; Brown, Seth N.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2019
Journal volume	48
Journal issue	4
Pages of publication	1427 - 1435
a	22.8836 ± 0.0006 Å
b	12.2462 ± 0.0003 Å
c	45.2221 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	12672.9 ± 0.6 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0421
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.1106
Weighted residual factors for all reflections included in the refinement	0.1118
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
224073 (current)	2019-11-07	cif/ Updating files of 7048569 Original log message: Adding full bibliography for 7048569.cif.	7048569.cif
212968	2019-01-11	cif/ Adding structures of 7048569 via cif-deposit CGI script.	7048569.cif