Information card for entry 4502573

Structure parameters

• Common name: 4,4'-dithiobisbenzoic acid'
• Chemical name: 4,4'-disulfanediyldibenzoic acid
• Formula: C14 H10 O4 S2
• Calculated formula: C14 H10 O4 S2
• SMILES: S(c1ccc(cc1)C(=O)O)Sc1ccc(cc1)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: 5.4028 ± 0.0006 Å
• b: 5.032 ± 0.0006 Å
• c: 24.475 ± 0.003 Å
• α: 90°
• β: 91.301 ± 0.002°
• γ: 90°
• Cell volume: 665.23 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.1038
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0498
• Weighted residual factors for all reflections included in the refinement: 0.0599
• Goodness-of-fit parameter for all reflections included in the refinement: 0.748
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No