Information card for entry 4502572

Structure parameters

• Common name: 3,3'-dithiobisbenzoic acid
• Chemical name: 3,3'-disulfanediyldibenzoic acid
• Formula: C14 H10 O4 S2
• Calculated formula: C14 H10 O4 S2
• SMILES: S(c1cccc(c1)C(=O)O)Sc1cccc(c1)C(=O)O
• Title of publication: Hydrothermal Synthesis of Disulfide-Containing Uranyl Compounds: In Situ Ligand Synthesis versus Direct Assembly
• Authors of publication: Rowland, Clare E.; Belai, Nebebech; Knope, Karah E.; Cahill, Christopher L.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 3
• Pages of publication: 1390
• a: 14.7621 ± 0.0011 Å
• b: 5.0883 ± 0.0004 Å
• c: 17.5669 ± 0.0013 Å
• α: 90°
• β: 92.109 ± 0.001°
• γ: 90°
• Cell volume: 1318.63 ± 0.17 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0952
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1633
• Weighted residual factors for all reflections included in the refinement: 0.185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No