Information card for entry 7101019

Structure parameters

• Common name: [PhClBTMe][OTf]
• Formula: C21 H13 Cl F3 N5 O3 S3
• Calculated formula: C21 H13 Cl F3 N5 O3 S3
• SMILES: S1C2=C(Cl)C3[S+]=NC(=NC=3N(C2=NC(=N1)c1ccccc1)C)c1ccccc1.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Resonance stabilized bis-thiadiazinyl radicals
• Authors of publication: Richard Oakley; Leanne Beer; Robert C. Haddon; Mikhail E. Itkis; Alicea A. Leitch; Robert W. Reed; John F. Richardson; Donald G. VanderVeer
• Journal of publication: Chemical Communications
• Year of publication: 2005
• a: 8.4474 ± 0.0006 Å
• b: 13.9712 ± 0.001 Å
• c: 40.105 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4733.2 ± 0.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No