Information card for entry 7014583

Structure parameters

• Formula: C10 H4 N O2 S2
• Calculated formula: C10 H4 N O2 S2
• SMILES: S1[N]SC2=C1C(=O)c1ccccc1C2=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: 8.359 ± 0.002 Å
• b: 16.77 ± 0.004 Å
• c: 7.1478 ± 0.0018 Å
• α: 90°
• β: 115.251 ± 0.003°
• γ: 90°
• Cell volume: 906.2 ± 0.4 ų
• Cell temperature: 198 ± 1 K
• Ambient diffraction temperature: 198 ± 1 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: 0.0608
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.157
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No