Information card for entry 1507021

Structure parameters

• Formula: C44 H52 S2 Si2
• Calculated formula: C44 H52 S2 Si2
• SMILES: [Si](C#Cc1c2cc3cc4ccsc4cc3cc2c(c2cc3ccsc3cc12)C#C[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)(C(C)C)C(C)C
• Title of publication: Stable, crystalline acenedithiophenes with up to seven linearly fused rings.
• Authors of publication: Payne, Marcia M.; Odom, Susan A.; Parkin, Sean R.; Anthony, John E.
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 19
• Pages of publication: 3325 - 3328
• a: 8.6921 ± 0.0002 Å
• b: 17.7256 ± 0.0004 Å
• c: 13.3778 ± 0.0003 Å
• α: 90°
• β: 100.094 ± 0.001°
• γ: 90°
• Cell volume: 2029.25 ± 0.08 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0958
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No