Information card for entry 8103343

Structure parameters

• Formula: C18 H14 O2 S3
• Calculated formula: C18 H14 O2 S3
• SMILES: S1(=O)(=O)c2ccccc2C(=C1c1sccc1C)c1sccc1C
• Title of publication: Crystal structure of 2,3-bis(3-methylthiophen-2-yl)benzothiophene 1,1-dioxide, C18H14O2S3
• Authors of publication: Xiaochuan Li; Yunfeng Xu; Young-A Son
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2012
• Journal volume: 227
• Journal issue: 2
• Pages of publication: 233
• a: 12.7062 ± 0.0014 Å
• b: 8.729 ± 0.0009 Å
• c: 15.085 ± 0.0016 Å
• α: 90°
• β: 99.904 ± 0.001°
• γ: 90°
• Cell volume: 1648.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0484
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No