Information card for entry 2219831

Structure parameters

• Chemical name: 2,2'-Dinitro-5,5'-dithiodibenzoic acid
• Formula: C14 H8 N2 O8 S2
• Calculated formula: C14 H8 N2 O8 S2
• SMILES: S(Sc1cc(c(N(=O)=O)cc1)C(=O)O)c1cc(c(N(=O)=O)cc1)C(=O)O
• Title of publication: 2,2'-Dinitro-5,5'-dithiodibenzoic acid
• Authors of publication: Wang, Li-Jin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o2051
• a: 7.875 ± 0.002 Å
• b: 14.695 ± 0.004 Å
• c: 15.116 ± 0.005 Å
• α: 111.48 ± 0.005°
• β: 101.182 ± 0.005°
• γ: 90.572 ± 0.005°
• Cell volume: 1590.6 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0898
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1412
• Weighted residual factors for all reflections included in the refinement: 0.1713
• Goodness-of-fit parameter for all reflections included in the refinement: 0.915
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes