Information card for entry 1571487

Structure parameters

• Common name: aOHex_blue
• Formula: C38 H50 B O2 S2
• Calculated formula: C38 H50 B O2 S2
• Title of publication: Insights into mechanistic interpretation of crystalline-state reddish phosphorescence of non-planar π-conjugated organoboron compounds.
• Authors of publication: Adachi, Yohei; Kurihara, Maho; Yamada, Kohei; Arai, Fuka; Hattori, Yuto; Yamana, Keita; Kawasaki, Riku; Ohshita, Joji
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 21
• Pages of publication: 8127 - 8136
• a: 17.971 ± 0.006 Å
• b: 25.993 ± 0.008 Å
• c: 15.818 ± 0.005 Å
• α: 90°
• β: 110.657 ± 0.005°
• γ: 90°
• Cell volume: 6914 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.18
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.1327
• Weighted residual factors for all reflections included in the refinement: 0.1703
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No