Information card for entry 4338894

Structure parameters

• Formula: C30 H26 N2 Ti
• Calculated formula: C30 H26 N2 Ti
• SMILES: [Ti]123456789([n]%10c(cc(c%11ccccc%10%11)C)c%10[n]1c1c(c(c%10)C)cccc1)([cH]1[cH]2[cH]3[cH]4[cH]51)[cH]1[cH]9[cH]8[cH]7[cH]61
• 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: 17.5975 ± 0.0007 Å
• b: 16.278 ± 0.0007 Å
• c: 7.7007 ± 0.0002 Å
• α: 90°
• β: 93.677 ± 0.004°
• γ: 90°
• Cell volume: 2201.34 ± 0.14 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.0693
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No