Information card for entry 7215891

Structure parameters

• Formula: C14 H6 Br2 S2
• Calculated formula: C14 H6 Br2 S2
• SMILES: Brc1cc2sc3c4c(sc3c2cc1)cc(Br)cc4
• Title of publication: Optical gap in herringbone and π-stacked crystals of [1]benzothieno[3,2-b]benzothiophene and its brominated derivative
• Authors of publication: Vyas, Vijay S.; Gutzler, Rico; Nuss, Jürgen; Kern, Klaus; Lotsch, Bettina V.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 32
• Pages of publication: 7389
• a: 7.339 ± 0.005 Å
• b: 3.915 ± 0.003 Å
• c: 22.078 ± 0.014 Å
• α: 90°
• β: 99.08 ± 0.009°
• γ: 90°
• Cell volume: 626.4 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0966
• Residual factor for significantly intense reflections: 0.092
• Weighted residual factors for significantly intense reflections: 0.2529
• Weighted residual factors for all reflections included in the refinement: 0.2555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.187
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No