Information card for entry 4324217

Structure parameters

• Formula: C21 H31 F6 Hg N2 O2 P S2
• Calculated formula: C21 H31 F6 Hg N2 O2 P S2
• SMILES: [Hg]1(Sc2ccc([N+](C)(C)C)cc2)(Sc2ccc([N+](C)(C)C)cc2)[O]=C(CC)O1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Binding of a Coordinatively Unsaturated Mercury(II) Thiolate Compound by Carboxylate Anions
• Authors of publication: Xiao-Yan Tang; Ai-Xia Zheng; Hai Shang; Rong-Xin Yuan; Hong-Xi Li; Zhi-Gang Ren; Jian-Ping Lang
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 503 - 516
• a: 14.426 ± 0.003 Å
• b: 12.697 ± 0.002 Å
• c: 15.187 ± 0.003 Å
• α: 90°
• β: 104.718 ± 0.004°
• γ: 90°
• Cell volume: 2690.5 ± 0.9 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.197
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No