Information card for entry 7217561

Structure parameters

• Formula: C14 H8 S2
• Calculated formula: C14 H8 S2
• SMILES: s1c2ccccc2c2sc3ccccc3c12
• 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: 11.8009 ± 0.0018 Å
• b: 5.8622 ± 0.0009 Å
• c: 7.9331 ± 0.0012 Å
• α: 90°
• β: 105.974 ± 0.003°
• γ: 90°
• Cell volume: 527.61 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0298
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0717
• Weighted residual factors for all reflections included in the refinement: 0.0745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7215892
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No