Information card for entry 7244941

Structure parameters

• Chemical name: BTDPh
• Formula: C20 H14 S2
• Calculated formula: C20 H14 S2
• Title of publication: Systematic arrangement control of functional organic molecules
• Authors of publication: Akai, Ryota; Oka, Kouki; Nishida, Ryunosuke; Tohnai, Norimitsu
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 5.6878 ± 0.0001 Å
• b: 7.8658 ± 0.0001 Å
• c: 16.9636 ± 0.0002 Å
• α: 86.368 ± 0.001°
• β: 89.98 ± 0.001°
• γ: 89.868 ± 0.001°
• Cell volume: 757.41 ± 0.019 ų
• Cell temperature: 213 K
• Ambient diffraction temperature: 213 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: 0.0615
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.144
• Weighted residual factors for all reflections included in the refinement: 0.1446
• Goodness-of-fit parameter for all reflections included in the refinement: 1.221
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No