Information card for entry 4324222

Structure parameters

• Formula: C42 H60 F12 Hg2 N4 O4 P2 S4
• Calculated formula: C42 H60 F12 Hg2 N4 O4 P2 S4
• SMILES: c1(ccc(cc1)[N+](C)(C)C)S[Hg]1(OC(=[O]1)CCCCC1=[O][Hg](O1)(Sc1ccc(cc1)[N+](C)(C)C)Sc1ccc([N+](C)(C)C)cc1)Sc1ccc([N+](C)(C)C)cc1.[P](F)(F)(F)(F)(F)[F-].[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: 14.53 ± 0.003 Å
• b: 13.088 ± 0.003 Å
• c: 14.478 ± 0.003 Å
• α: 90°
• β: 106.12 ± 0.03°
• γ: 90°
• Cell volume: 2645 ± 1.1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0686
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1335
• Weighted residual factors for all reflections included in the refinement: 0.1406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No