Information card for entry 2005188

Structure parameters

• Chemical name: 5,8,11,14-tetraoxa-2,17-dithiabicyclo[16.4.1]tricosa- 1(22),18,20-trien-23-one HgCl~2~ complex
• Formula: C17 H24 Cl2 Hg O5 S2
• Calculated formula: C17 H24 Cl2 Hg O5 S2
• SMILES: [Hg](Cl)Cl.S1C2=CC=CC=C(SCCOCCOCCOCCOCC1)C2=O
• Title of publication: Preferential Coordination of Mercury(II) to Oxygen over Sulfur Atoms in a Tropone-Attached Dithiocrown Ether
• Authors of publication: Kubo, K.; Mori, A.; Kato, N.; Takeshita, H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 7
• Pages of publication: 1656 - 1658
• a: 18.749 ± 0.004 Å
• b: 8.025 ± 0.002 Å
• c: 15.115 ± 0.003 Å
• α: 90°
• β: 95.84 ± 0.02°
• γ: 90°
• Cell volume: 2262.4 ± 0.9 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 6
• 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: 0.0777
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for all reflections: 0.1909
• Weighted residual factors for significantly intense reflections: 0.16
• Goodness-of-fit parameter for all reflections: 1.136
• Goodness-of-fit parameter for significantly intense reflections: 1.119
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No