Information card for entry 2011010

Structure parameters

• Formula: C20 H24 N2 O4 S2
• Calculated formula: C20 H24 N2 O4 S2
• SMILES: S1C2=CC(=C(C#N)/C#N)/C=CC(=C2)SCCOCCOCCOCCOCC1
• 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: 10.947 ± 0.005 Å
• b: 12.185 ± 0.005 Å
• c: 8.883 ± 0.005 Å
• α: 103.808 ± 0.005°
• β: 113.331 ± 0.005°
• γ: 76.135 ± 0.005°
• Cell volume: 1042.5 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for all reflections included in the refinement: 0.1037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes