Information card for entry 7127606

Structure parameters

• Chemical name: dithiophene
• Formula: C30 H18 S2
• Calculated formula: C30 H18 S2
• Title of publication: Diels-Alder reaction of tetraarylcyclopentadienones with benzo[b]thiophene S,S-dioxides: an unprecedented de-oxygenation vs. sulfur dioxide extrusion.
• Authors of publication: Manikandan, Palani; Karunakaran, Jayachandran; Varathan, Elumalai; Schreckenbach, Georg; Mohanakrishnan, Arasambattu K.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 97
• Pages of publication: 15317 - 15320
• a: 11.7855 ± 0.0011 Å
• b: 9.5702 ± 0.0007 Å
• c: 19.7443 ± 0.0017 Å
• α: 90°
• β: 96.996 ± 0.004°
• γ: 90°
• Cell volume: 2210.4 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.122
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1384
• Weighted residual factors for all reflections included in the refinement: 0.1941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No