Crystallography Open Database

Information card for entry 4075181

Preview

Coordinates	4075181.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[Ti(tBu)(Me3[9]aneN3)Cl(py)][B(ArF)4]
Formula	C42 H35 B Cl F20 N5 Ti
Calculated formula	C42 H35 B Cl F20 N5 Ti
Title of publication	Experimental and DFT Studies of Cationic Imido Titanium Alkyls: Agostic Interactions and C−H Bond and Solvent Activation Reactions of Isolobal Analogues of Group 4 Metallocenium Cations
Authors of publication	Bolton, Paul D.; Clot, Eric; Adams, Nico; Dubberley, Stuart R.; Cowley, Andrew R.; Mountford, Philip
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	11
Pages of publication	2806
a	13.1935 ± 0.0002 Å
b	21.1046 ± 0.0003 Å
c	15.6878 ± 0.0003 Å
α	90°
β	90.9546 ± 0.0008°
γ	90°
Cell volume	4367.56 ± 0.12 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.058
Weighted residual factors for all reflections included in the refinement	0.068
Goodness-of-fit parameter for all reflections included in the refinement	1.0386
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4075181.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075181.cif
49105	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4075181, 4075182 via cif-deposit CGI script.	4075181.cif