Crystallography Open Database

Information card for entry 4072466

Preview

Coordinates	4072466.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H68 N4 Ti
Calculated formula	C38 H68 N4 Ti
SMILES	[Ti]1(N=C(C(C)(C)C)C(C)(C)C)(N=C(C(C)(C)C)C(C)(C)C)([N](c2c(cc(C)cc2C)C)=C1C)N=C(C(C)(C)C)C(C)(C)C
Title of publication	Alkylation, Cation Formation, and Insertion Reactions in Titanium Tris(ketimide) Complexes
Authors of publication	Ferreira, M. João; Matos, Inês; Ascenso, José R.; Duarte, M. Teresa; Marques, M. Mercês; Wilson, Claire; Martins, Ana M.
Journal of publication	Organometallics
Year of publication	2007
Journal volume	26
Journal issue	1
Pages of publication	119
a	11.7679 ± 0.001 Å
b	19.8939 ± 0.0018 Å
c	17.5605 ± 0.0016 Å
α	90°
β	99.372 ± 0.007°
γ	90°
Cell volume	4056.2 ± 0.6 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1195
Residual factor for significantly intense reflections	0.0961
Weighted residual factors for significantly intense reflections	0.1988
Weighted residual factors for all reflections included in the refinement	0.2183
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
178613 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/24.	4072466.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4072466.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4072466.cif
45833	2012-03-21	../uploads/cif-deposit/cod/cif Adding structures of 4072465, 4072466 via cif-deposit CGI script.	4072466.cif