Information card for entry 4022623

Structure parameters

• Formula: C32 H44 S5
• Calculated formula: C32 H44 S5
• SMILES: c12c(c3c(c(cs3)CCCCCCCCCC)s2)sc2c1sc1c2scc1CCCCCCCCCC
• Title of publication: Synthesis and Structure of Alkyl-Substituted Fused Thiophenes Containing up to Seven Rings
• Authors of publication: Mingqian He; Feixia Zhang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 442 - 451
• a: 34.99 ± 0.002 Å
• b: 6.9313 ± 0.0004 Å
• c: 12.8425 ± 0.0008 Å
• α: 90°
• β: 93.083 ± 0.004°
• γ: 90°
• Cell volume: 3110.1 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0493
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No