Information card for entry 4302737

Structure parameters

• Formula: C9 H17 B F4 Hg N2 S
• Calculated formula: C9 H17 B F4 Hg N2 S
• SMILES: [Hg]([S]=c1[nH]ccn1C(C)(C)C)CC.[B](F)(F)(F)[F-]
• Title of publication: Synthesis, Structure, and Reactivity of Two-Coordinate Mercury Alkyl Compounds with Sulfur Ligands: Relevance to Mercury Detoxification
• Authors of publication: Jonathan G. Melnick; Kevin Yurkerwich; Gerard Parkin
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 6763 - 6772
• a: 17.7657 ± 0.0007 Å
• b: 10.9903 ± 0.0005 Å
• c: 15.9175 ± 0.0007 Å
• α: 90°
• β: 114.537 ± 0.001°
• γ: 90°
• Cell volume: 2827.2 ± 0.2 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 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: 0.0357
• Residual factor for significantly intense reflections: 0.0223
• Weighted residual factors for significantly intense reflections: 0.0471
• Weighted residual factors for all reflections included in the refinement: 0.0509
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No