Information card for entry 1512166

Structure parameters

• Formula: C12 H6 S3
• Calculated formula: C12 H6 S3
• SMILES: c1ccc2scc3c2c2c(c1)scc2s3
• Title of publication: Dithieno[3,4-b:3′,4′-d]thiophene-Annelated Antiaromatic Planar Cyclooctatetraene with Olefinic Protons
• Authors of publication: Aita, Kazunari; Ohmae, Takeshi; Takase, Masayoshi; Nomura, Kotohiro; Kimura, Hideaki; Nishinaga, Tohru
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 14
• Pages of publication: 3522
• a: 10.8338 ± 0.0011 Å
• b: 12.0646 ± 0.0012 Å
• c: 16.1691 ± 0.0016 Å
• α: 90°
• β: 108.033 ± 0.002°
• γ: 90°
• Cell volume: 2009.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.032
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections included in the refinement: 0.0682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No