Information card for entry 4342976

Structure parameters

• Formula: C46 H60 Cl2 N4 Ti2
• Calculated formula: C46 H60 Cl2 N4 Ti2
• Title of publication: Molecular and Electronic Structures of Mononuclear and Dinuclear Titanium Complexes Containing π-Radical Anions of 2,2'-Bipyridine and 1,10-Phenanthroline: An Experimental and DFT Computational Study.
• Authors of publication: Wolff, Carina; Gottschlich, Andreas; England, Jason; Wieghardt, Karl; Saak, Wolfgang; Haase, Detlev; Beckhaus, Rüdiger
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 10
• Pages of publication: 4811 - 4820
• a: 31.7878 ± 0.0013 Å
• b: 44.898 ± 0.003 Å
• c: 12.0946 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 17261.5 ± 1.6 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.0631
• Goodness-of-fit parameter for all reflections included in the refinement: 0.873
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No