Information card for entry 7014582

Structure parameters

• Formula: C10 H4 O2 S4
• Calculated formula: C10 H4 O2 S4
• SMILES: s1sssc2C(=O)c3ccccc3C(=O)c12
• 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: 7.2626 ± 0.001 Å
• b: 8.2193 ± 0.0011 Å
• c: 9.4223 ± 0.0012 Å
• α: 82.359 ± 0.002°
• β: 79.248 ± 0.003°
• γ: 70.376 ± 0.002°
• Cell volume: 518.98 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No