Information card for entry 1570246

Structure parameters

• Formula: C10 H9 S2
• Calculated formula: C10 H9 S2
• Title of publication: Crystal-structure simulation of molecular semiconductors: brickwork-related crystal structures of methylthiolated <i>peri</i>-condensed polycyclic aromatic hydrocarbons.
• Authors of publication: Bulgarevich, Kirill; Takimiya, Kazuo
• Journal of publication: Materials horizons
• Year of publication: 2023
• Journal volume: 10
• Journal issue: 12
• Pages of publication: 5492 - 5499
• a: 6.527 ± 0.0005 Å
• b: 8.0689 ± 0.001 Å
• c: 8.9496 ± 0.0006 Å
• α: 79.553 ± 0.008°
• β: 72.238 ± 0.006°
• γ: 81.345 ± 0.008°
• Cell volume: 439.14 ± 0.07 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0974
• Residual factor for significantly intense reflections: 0.0772
• Weighted residual factors for significantly intense reflections: 0.2002
• Weighted residual factors for all reflections included in the refinement: 0.211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No