Information card for entry 4305555

Structure parameters

• Formula: C9 H9 Hg Na O2 S
• Calculated formula: C9 H9 Hg Na O2 S
• SMILES: [Na+].O=C(c1ccccc1S[Hg]CC)[O-]
• Title of publication: Molecular Structures of Thimerosal (Merthiolate) and Other Arylthiolate Mercury Alkyl Compounds
• Authors of publication: Jonathan G. Melnick; Kevin Yurkerwich; Daniela Buccella; Wesley Sattler; Gerard Parkin
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 6421 - 6426
• a: 14.6534 ± 0.0011 Å
• b: 25.4547 ± 0.0019 Å
• c: 17.73 ± 0.0013 Å
• α: 90°
• β: 103.418 ± 0.001°
• γ: 90°
• Cell volume: 6432.7 ± 0.8 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1822
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1487
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No