Information card for entry 4320753

Structure parameters

• Formula: C15.5 H12 Ca N0 O6 S2
• Calculated formula: C15.5 H12 Ca O6 S2
• 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: 22.549 ± 0.011 Å
• b: 7.538 ± 0.002 Å
• c: 21.597 ± 0.005 Å
• α: 90°
• β: 114.34 ± 0.03°
• γ: 90°
• Cell volume: 3345 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.043
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No