Information card for entry 4500516

Structure parameters

• Common name: 2,2'-dithiobisbenzoic acid-2-mercaptobenzoic acid
• Chemical name: 2,2'-disulfanediyldibenzoic acid-2-sulfanylbenzoic acid
• Formula: C21 H15 O6 S3
• Calculated formula: C21 H15 O6 S3
• SMILES: S(Sc1c(C(=O)O)cccc1)c1c(C(=O)O)cccc1.Sc1c(C(=O)O)cccc1
• Title of publication: Controlling Disulfide Bond Formation and Crystal Growth from 2-Mercaptobenzoic Acid
• Authors of publication: Rowland, Clare E.; Cantos, Paula M.; Toby, Brian H.; Frisch, Mark; Deschamps, Jeffrey R.; Cahill, Christopher L.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 4
• Pages of publication: 1370
• a: 7.7688 ± 0.0002 Å
• b: 8.2084 ± 0.0003 Å
• c: 16.5067 ± 0.0005 Å
• α: 84.082 ± 0.001°
• β: 76.977 ± 0.001°
• γ: 79.126 ± 0.001°
• Cell volume: 1005.11 ± 0.05 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0772
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No