Information card for entry 4338900

Structure parameters

• Formula: C72 H78 B3 F12 N6 O4 Ti3
• Calculated formula: C72 H78 B3 F12 N6 O4 Ti3
• SMILES: [Ti]123456789([n]%10c%11c%12[n]1c1cc(c(cc1[n]1[Ti]%13%14%15%16%17%18%19%20(n%21c(c%121)c1n([Ti]%12%22%23%24%25%26%27%28([n](c%111)c1cc(c(cc%101)C)C)([cH]1[cH]%12[cH]%22[cH]%23[cH]%241)[cH]1[cH]%25[cH]%26[cH]%27[cH]%281)c1c%21cc(c(c1)C)C)([cH]1[cH]%13[cH]%14[cH]%15C%161)[cH]1[cH]%17[cH]%18[cH]%19[cH]%201)C)C)([cH]1[cH]5[cH]4[cH]3[cH]21)[cH]1[cH]6[cH]7[cH]8[cH]91.O=C(C)C.O=C(C)C.O=C(C)C.O=C(C)C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• 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: 15.4273 ± 0.0007 Å
• b: 30.339 ± 0.002 Å
• c: 14.7438 ± 0.0005 Å
• α: 90°
• β: 99.948 ± 0.005°
• γ: 90°
• Cell volume: 6797.1 ± 0.6 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 7
• 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: 0.0836
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1376
• Weighted residual factors for all reflections included in the refinement: 0.1544
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No