Information card for entry 4338897

Structure parameters

• Formula: C28 H22 I3 N2 Ti
• Calculated formula: C28 H22 I3 N2 Ti
• SMILES: c12ccccc1ccc1[n]2[Ti]23456789([cH]%10[cH]2[cH]3[cH]4[cH]5%10)([n]2c3ccccc3ccc12)[cH]1[cH]6[cH]7[cH]8[cH]91.[I-](I)I
• Title of publication: Selective oxidation and reduction of trinuclear titanium(II) hexaazatrinaphthylene complexes-synthesis, structure, and electrochemical investigations.
• Authors of publication: Piglosiewicz, Ingmar M.; Beckhaus, Rüdiger; Wittstock, Gunther; Saak, Wolfgang; Haase, Detlef
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 18
• Pages of publication: 7610 - 7620
• a: 8.1348 ± 0.0002 Å
• b: 16.9495 ± 0.0005 Å
• c: 19.2166 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2649.6 ± 0.16 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0298
• Residual factor for significantly intense reflections: 0.0179
• Weighted residual factors for significantly intense reflections: 0.0373
• Weighted residual factors for all reflections included in the refinement: 0.0391
• Goodness-of-fit parameter for all reflections included in the refinement: 0.897
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No