Information card for entry 2222414

Structure parameters

• Common name: 5,5'-dithiodisalicylic acid
• Chemical name: 6,6'-Dihydroxy-3,3'-dithiodibenzoic acid
• Formula: C14 H10 O6 S2
• Calculated formula: C14 H10 O6 S2
• SMILES: O=C(O)c1c(O)ccc(SSc2ccc(O)c(C(=O)O)c2)c1
• Title of publication: 6,6'-Dihydroxy-3,3'-dithiodibenzoic acid
• Authors of publication: Sun, Shu-Wen; Zhou, Fu-Lin; Wang, Gao-Feng; Cui, Gui-Hua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: o1701
• a: 5.3065 ± 0.0006 Å
• b: 11.1657 ± 0.0013 Å
• c: 23.906 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1416.4 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes