Information card for entry 1576438

Structure parameters

• Chemical name: 6,12-Bis{[tri(i-propyl)silyl]ethynyl}-5,11-dihydropentaleno[1,2-b:4,5-b']dibenzothiophene
• Formula: C10.5 H12.5 S0.5 Si0.5
• Calculated formula: C10.5 H12.5 S0.5 Si0.5
• Title of publication: Modular synthesis of benzothiophene-fused pentalenes reveals substituent-dependent antiaromaticity.
• Authors of publication: Isogai, Ryosuke; Yasui, Kosuke; Fukazawa, Aiko
• Journal of publication: Chemical science
• Year of publication: 2026
• Journal volume: 17
• Journal issue: 6
• Pages of publication: 3005 - 3011
• a: 8.3908 ± 0.0002 Å
• b: 8.8613 ± 0.0002 Å
• c: 13.4687 ± 0.0003 Å
• α: 97.962 ± 0.002°
• β: 99.148 ± 0.002°
• γ: 90.96 ± 0.002°
• Cell volume: 978.4 ± 0.04 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.4108 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No