Information card for entry 7001357

Structure parameters

• Formula: C9 H10 Hg O2 S
• Calculated formula: C9 H10 Hg O2 S
• SMILES: [Hg](Sc1c(cccc1)C(=O)O)CC
• Title of publication: Molecular structures of protonated and mercurated derivatives of thimerosal
• Authors of publication: Sattler, Wesley; Yurkerwich, Kevin; Parkin, Gerard
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 22
• Pages of publication: 4327 - 4333
• a: 9.1662 ± 0.0008 Å
• b: 5.3545 ± 0.0005 Å
• c: 20.5095 ± 0.0017 Å
• α: 90°
• β: 93.666 ± 0.001°
• γ: 90°
• Cell volume: 1004.56 ± 0.15 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 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: 0.0347
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No