Information card for entry 7014581

Structure parameters

• Formula: C20 H8 As2 F12 N2 O6 S5
• Calculated formula: C20 H8 As2 F12 N2 O6 S5
• SMILES: s1n[s+]c2c1C(=O)c1ccccc1C2=O.s1n[s+]c2c1C(=O)c1ccccc1C2=O.[As](F)(F)(F)(F)([F-])F.[As](F)(F)([F-])(F)(F)F.S(=O)=O
• Title of publication: A prototype hybrid 7π quinone-fused 1,3,2-dithiazolyl radical.
• Authors of publication: Decken, A.; Mailman, A.; Passmore, J.; Rautiainen, J. M.; Scherer, W.; Scheidt, E.-W.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 4
• Pages of publication: 868 - 879
• a: 13.904 ± 0.0017 Å
• b: 15.1495 ± 0.0018 Å
• c: 14.0456 ± 0.0018 Å
• α: 90°
• β: 99.503 ± 0.002°
• γ: 90°
• Cell volume: 2917.9 ± 0.6 ų
• Cell temperature: 198 ± 1 K
• Ambient diffraction temperature: 198 ± 1 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: 0.0425
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No