Crystallography Open Database

Information card for entry 4082404

Preview

Coordinates	4082404.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	C5Me5Ti{PhC(NiPr)2}{NC(ArF)N(OtBu)}(CNtBu)
Formula	C39 H52 F5 N5 O Ti
Calculated formula	C39 H52 F5 N5 O Ti
SMILES	[Ti]12345(=NC(=N\OC(C)(C)C)\c6c(F)c(F)c(F)c(F)c6F)([N](=C(N1C(C)C)c1ccccc1)C(C)C)(C#[N]C(C)(C)C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
Title of publication	Reactions of a Cyclopentadienyl‒Amidinate Titanium Benzimidamido Complex
Authors of publication	Groom, Laura R.; Russell, Adam F.; Schwarz, Andrew D.; Mountford, Philip
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	4
Pages of publication	1002
a	19.0947 ± 0.0001 Å
b	33.5176 ± 0.0002 Å
c	12.3937 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	7932.07 ± 0.09 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0809
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for all reflections	0.0687
Weighted residual factors for significantly intense reflections	0.044
Weighted residual factors for all reflections included in the refinement	0.0404
Goodness-of-fit parameter for all reflections included in the refinement	1.1365
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.	4082404.cif
104397	2014-03-11	cif/ Adding structures of 4082401, 4082402, 4082403, 4082404, 4082405 via cif-deposit CGI script.	4082404.cif