Information card for entry 7018257

Structure parameters

• Formula: C11 H16 Hg N2 S2
• Calculated formula: C11 H16 Hg N2 S2
• SMILES: [Hg](Sc1ccc([N+](C)(C)C)cc1)C.[S-]C#N
• Title of publication: Reactions of a methylmercury zwitterionic thiolate complex [MeHg(Tab)]PF(6) with various donor ligands: relevance to methylmercury detoxification.
• Authors of publication: Zheng, Ai-Xia; Li, Hong-Xi; Hou, Kai-Peng; Shi, Jing; Wang, Hui-Fang; Ren, Zhi-Gang; Lang, Jian-Ping
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 9
• Pages of publication: 2699 - 2706
• a: 6.9713 ± 0.0014 Å
• b: 21.564 ± 0.004 Å
• c: 10.158 ± 0.004 Å
• α: 90°
• β: 113.92 ± 0.02°
• γ: 90°
• Cell volume: 1395.9 ± 0.7 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• 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: 0.0489
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1268
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No