Information card for entry 1572923

Structure parameters

• Formula: C45 H41 B S4 Si
• Calculated formula: C45 H41 B S4 Si
• Title of publication: Controlling the thermodynamic stability of conformational isomers of bistricyclic aromatic enes by introducing boron and silicon atoms
• Authors of publication: Adachi, Yohei; Yamada, Kohei; Ohshita, Joji
• Journal of publication: Chemical Science
• Year of publication: 2024
• a: 8.9658 ± 0.0002 Å
• b: 24.7394 ± 0.0005 Å
• c: 17.7919 ± 0.0004 Å
• α: 90°
• β: 98.333 ± 0.002°
• γ: 90°
• Cell volume: 3904.73 ± 0.15 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0559
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No