Crystallography Open Database

Information card for entry 4315006

Preview

Coordinates	4315006.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H41 Cl6 N3 Ti
Calculated formula	C40 H41 Cl6 N3 Ti
SMILES	[Ti]1(Cl)(Cl)([N](=C2C(=[N]1c1c(cc(cc1C)C)C)c1cccc3cccc2c13)c1c(cc(cc1C)C)C)=Nc1c(cccc1C)C.ClCCl.ClCCl
Title of publication	Steric Control of Coordination Geometry in Titanium-Imido Complexes of N,N'-bis(arylimino)acenaphthylene Ligands
Authors of publication	Kensha Marie Clark; Joseph W. Ziller; Alan F. Heyduk
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	2222 - 2231
a	12.249 ± 0.005 Å
b	21.633 ± 0.008 Å
c	15.987 ± 0.006 Å
α	90°
β	110.581 ± 0.005°
γ	90°
Cell volume	3966 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0405
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.0932
Weighted residual factors for all reflections included in the refinement	0.0958
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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