Information card for entry 4101782

Structure parameters

• Formula: C30 H42 B Hg N6 S3 Te
• Calculated formula: C30 H42 B Hg N6 S3 Te
• SMILES: [Hg]12([Te]c3ccccc3)[S]=C3N([BH](N4C(=[S]1)N(C=C4)C(C)(C)C)N1C(=[S]2)N(C=C1)C(C)(C)C)C=CN3C(C)(C)C.c1ccccc1
• 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: 20.755 ± 0.005 Å
• b: 32.173 ± 0.008 Å
• c: 10.741 ± 0.003 Å
• α: 90°
• β: 101.385 ± 0.004°
• γ: 90°
• Cell volume: 7031 ± 3 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 7
• 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: 0.0918
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections included in the refinement: 0.1576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No