Information card for entry 2011011

Structure parameters

• Formula: C20 H24 Cl2 Hg N2 O4 S2
• Calculated formula: C20 H24 Cl2 Hg N2 O4 S2
• SMILES: [Hg]1234(Cl)(Cl)[S]5C6=CC(=C(C#N)C#N)C=CC(=C6)SCC[O]4CC[O]3CC[O]2CC[O]1CC5
• Title of publication: 20-Dicyanomethylene-5,8,11,14-tetraoxa-2,17-dithiabicyclo[16.4.1]tricosa-1(23),18,21-triene and its mercury(II) dichloride complex
• Authors of publication: Kubo, Kanji; Kato, Nobuo; Mori, Akira; Takeshita, Hitoshi
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 6
• Pages of publication: 644 - 646
• a: 15.387 ± 0.005 Å
• b: 22.349 ± 0.005 Å
• c: 14.579 ± 0.005 Å
• α: 90°
• β: 95.337 ± 0.005°
• γ: 90°
• Cell volume: 4992 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.1434
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes