Information card for entry 4324221

Structure parameters

• Formula: C45 H64 Hg2 N4 O14 S4
• Calculated formula: C45 H64 Hg2 N4 O14 S4
• SMILES: [Hg](Sc1ccc([N+](C)(C)C)cc1)(Sc1ccc([N+](C)(C)C)cc1)OC(=O)CC(=O)O.[Hg](Sc1ccc([N+](C)(C)C)cc1)(Sc1ccc([N+](C)(C)C)cc1)OC(=O)CC(=O)O.O=C([O-])CC(=O)[O-].O.O
• 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: 9.6776 ± 0.0019 Å
• b: 15.754 ± 0.003 Å
• c: 18.912 ± 0.004 Å
• α: 108.51 ± 0.03°
• β: 98.36 ± 0.03°
• γ: 105 ± 0.03°
• Cell volume: 2558.2 ± 1.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0599
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.184
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No