Information card for entry 4342975

Structure parameters

• Formula: C30 H31 N4 Ti
• Calculated formula: C30 H31 N4 Ti
• SMILES: [Ti]123456([n]7ccccc7c7[n]1cccc7)([n]1ccccc1c1[n]2cccc1)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C
• 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: 9.1011 ± 0.0018 Å
• b: 9.9158 ± 0.0018 Å
• c: 15.331 ± 0.003 Å
• α: 97.466 ± 0.004°
• β: 104.705 ± 0.005°
• γ: 107.848 ± 0.005°
• Cell volume: 1241 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0798
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No