Crystallography Open Database

Information card for entry 4329777

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Coordinates	4329777.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90 H78 N6 Ti
Calculated formula	C90 H78 N6 Ti
Title of publication	Synthesis and Characterization of a Neutral Titanium Tris(iminosemiquinone) Complex Featuring Redox-Active Ligands
Authors of publication	Kensha Marie Clark; Jesper Bendix; Alan F. Heyduk; Joseph W. Ziller
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	7457 - 7459
a	13.3107 ± 0.0007 Å
b	13.3107 ± 0.0007 Å
c	69.741 ± 0.007 Å
α	90°
β	90°
γ	120°
Cell volume	10700.9 ± 1.3 Å³
Cell temperature	163 ± 2 K
Ambient diffraction temperature	163 ± 2 K
Number of distinct elements	4
Space group number	167
Hermann-Mauguin space group symbol	R -3 c :H
Hall space group symbol	-R 3 2"c
Residual factor for all reflections	0.0483
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.1044
Weighted residual factors for all reflections included in the refinement	0.114
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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