Information card for entry 1572924

Structure parameters

• Formula: C53 H45 B S4 Si
• Calculated formula: C53 H45 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: 9.0376 ± 0.0002 Å
• b: 15.9768 ± 0.0004 Å
• c: 15.9911 ± 0.0003 Å
• α: 98.872 ± 0.002°
• β: 94.418 ± 0.002°
• γ: 102.867 ± 0.002°
• Cell volume: 2209.16 ± 0.09 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No