Information card for entry 4338899

Structure parameters

• Formula: C32 H32 N4 O Ti
• Calculated formula: C32 H32 N4 O Ti
• SMILES: [Ti]123456789([n]%10c(cnc%11c%10cccc%11C)c%10[n]1c1c(nc%10)c(ccc1)C)([cH]1[cH]5[cH]4[cH]3[cH]21)[cH]1[cH]9[cH]8[cH]7[cH]61.C1CCCO1
• 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: 12.2222 ± 0.0007 Å
• b: 8.5034 ± 0.0003 Å
• c: 25.812 ± 0.0017 Å
• α: 90°
• β: 101.172 ± 0.007°
• γ: 90°
• Cell volume: 2631.8 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• 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: 0.0876
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1439
• Weighted residual factors for all reflections included in the refinement: 0.1551
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No