Information card for entry 1559549

Structure parameters

• Chemical name: (<i>E</i>)-3-Thia-1,5(1,3)-dibenzenacycloundecaphan-8-ene-6,11-dione 3,3-dioxide
• Formula: C20 H18 O4 S
• Calculated formula: C20 H18 O4 S
• SMILES: S1(=O)(=O)Cc2cc(C(=O)CC=CCC(=O)c3cccc(c3)C1)ccc2
• Title of publication: (<i>E</i>)-3-Thia-1,5(1,3)-dibenzenacycloundecaphan-8-ene-6,11-dione 3,3-dioxide
• Authors of publication: Kotha, Sambasivarao; Gupta, Naveen Kumar; Ansari, Saima
• Journal of publication: IUCrData
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 11
• Pages of publication: x201464
• a: 8.4257 ± 0.0011 Å
• b: 9.0522 ± 0.0009 Å
• c: 22.237 ± 0.002 Å
• α: 90°
• β: 98.303 ± 0.012°
• γ: 90°
• Cell volume: 1678.3 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1286
• Residual factor for significantly intense reflections: 0.0694
• Weighted residual factors for significantly intense reflections: 0.1261
• Weighted residual factors for all reflections included in the refinement: 0.1654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes