Information card for entry 1575856

Structure parameters

• Formula: C44 H28 Br2.03 O2 S3
• Calculated formula: C44 H28 Br2.0244 O2 S3
• Title of publication: Enantioselective synthesis and racemization dynamics of trithia[5]helicenes derived from the dithieno[2,3-<i>b</i>:3',2'-<i>d</i>]-thiophene unit.
• Authors of publication: Fu, Wei; Simon, Martin; Golz, Christopher; Alcarazo, Manuel
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 41
• Pages of publication: 19172 - 19177
• a: 11.8299 ± 0.0007 Å
• b: 12.3531 ± 0.001 Å
• c: 13.52 ± 0.0011 Å
• α: 101.759 ± 0.002°
• β: 107.913 ± 0.002°
• γ: 105.919 ± 0.002°
• Cell volume: 1715.9 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0346
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.0753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No