Information card for entry 4101784

Structure parameters

• Formula: C27 H39 B Hg N6 S4
• Calculated formula: C27 H39 B Hg N6 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)ccn3C(C)(C)C)Sc1ccccc1
• 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: 10.235 ± 0.003 Å
• b: 32.516 ± 0.009 Å
• c: 10.447 ± 0.003 Å
• α: 90°
• β: 112.271 ± 0.004°
• γ: 90°
• Cell volume: 3217.4 ± 1.6 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.1212
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No