Information card for entry 4320755

Structure parameters

• Formula: C28 H21 Ba2 O10.5 S4
• Calculated formula: C28 H20 Ba2 O10.5 S4
• 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: 13.107 ± 0.003 Å
• b: 19.339 ± 0.004 Å
• c: 24.883 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6307 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 52
• Hermann-Mauguin space group symbol: P c n n
• Hall space group symbol: -P 2ab 2c
• Residual factor for all reflections: 0.1943
• Residual factor for significantly intense reflections: 0.0794
• Weighted residual factors for significantly intense reflections: 0.1287
• Weighted residual factors for all reflections included in the refinement: 0.1568
• Goodness-of-fit parameter for all reflections included in the refinement: 0.873
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No