Information card for entry 4320756

Structure parameters

• Formula: C28 H23 N O8 S4
• Calculated formula: C28 H23 N O8 S4
• SMILES: S(c1c(C(=O)O)cccc1)Sc1c(C(=O)O)cccc1.S(c1c(C(=O)O)cccc1)Sc1c(C(=O)[O-])cccc1.[NH4+]
• Title of publication: Reactions of 2-Mercaptobenzoic Acid with Divalent Alkaline Earth Metal Ions: Synthesis, Spectral Studies, and Single-Crystal X-ray Structures of Calcium, Strontium, and Barium Complexes of 2,2'-Dithiobis(benzoic acid),
• Authors of publication: Ramaswamy Murugavel; Kanhayalal Baheti; Ganapathi Anantharaman
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 6870 - 6878
• a: 11.3619 ± 0.0009 Å
• b: 12.0443 ± 0.001 Å
• c: 21.126 ± 0.003 Å
• α: 90°
• β: 94.006 ± 0.011°
• γ: 90°
• Cell volume: 2883.9 ± 0.5 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0612
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No