Information card for entry 4101780

Structure parameters

• Formula: C29 H42 B Hg N7 O S4
• Calculated formula: C29 H42 B Hg N7 O S4
• SMILES: [Hg]12([S]=c3n([BH](n4c(=[S]1)n(cc4)C(C)(C)C)n1c(=[S]2)n(cc1)C(C)(C)C)cc[n]3C(C)(C)C)SCC(=O)Nc1ccccc1
• Title of publication: On the Chalcogenophilicity of Mercury: Evidence for a Strong Hg-Se Bond in [TmBut]HgSePh and Its Relevance to the Toxicity of Mercury
• Authors of publication: Jonathan G. Melnick; Kevin Yurkerwich; Gerard Parkin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 647 - 655
• a: 10.5185 ± 0.0004 Å
• b: 10.3824 ± 0.0005 Å
• c: 31.1766 ± 0.0014 Å
• α: 90°
• β: 90.055 ± 0.001°
• γ: 90°
• Cell volume: 3404.7 ± 0.3 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 2 K
• Number of distinct elements: 7
• 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: 0.0434
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0626
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No