Information card for entry 4305556

Structure parameters

• Formula: C7 H8 Hg S
• Calculated formula: C7 H8 Hg S
• SMILES: [Hg](C)Sc1ccccc1
• 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: 23.8629 ± 0.0013 Å
• b: 9.8304 ± 0.0005 Å
• c: 6.9604 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1632.78 ± 0.15 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0523
• Weighted residual factors for all reflections included in the refinement: 0.0585
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No