Information card for entry 1572922

Structure parameters

• Formula: C35 H37 B S4 Si
• Calculated formula: C35 H37 B S4 Si
• SMILES: s1c2c(C(c3c(B2c2c(cc(C(C)C)cc2C(C)C)C(C)C)scc3)=C2c3c(scc3)[Si](c3sccc23)(C)C)cc1
• Title of publication: Controlling the thermodynamic stability of conformational isomers of bistricyclic aromatic enes by introducing boron and silicon atoms.
• Authors of publication: Yamada, Kohei; Adachi, Yohei; Ohshita, Joji
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 45
• Pages of publication: 18985 - 18991
• a: 13.804 ± 0.0002 Å
• b: 21.4141 ± 0.0004 Å
• c: 11.1906 ± 0.0002 Å
• α: 90°
• β: 96.056 ± 0.002°
• γ: 90°
• Cell volume: 3289.48 ± 0.1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0778
• 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