Information card for entry 1502879

Structure parameters

• Formula: C108 H136 Si4
• Calculated formula: C108 H136 Si4
• SMILES: [Si](C#Cc1c2cc3[C@@H]4c5ccccc5[C@H](c3cc2c(c2cc3ccccc3cc12)C#C[Si](CC(C)C)(CC(C)C)CC(C)C)[C@H]1c2c(c3c(c(c2[C@@H]4c2c1cc1ccccc1c2)C#C[Si](CC(C)C)(CC(C)C)CC(C)C)cc1ccccc1c3)C#C[Si](CC(C)C)(CC(C)C)CC(C)C)(CC(C)C)(CC(C)C)CC(C)C
• Title of publication: Synthesis and stability of soluble hexacenes.
• Authors of publication: Purushothaman, Balaji; Parkin, Sean R.; Anthony, John E.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 9
• Pages of publication: 2060 - 2063
• a: 14.079 ± 0.0007 Å
• b: 14.7642 ± 0.0008 Å
• c: 23.8779 ± 0.0012 Å
• α: 90°
• β: 99.938 ± 0.002°
• γ: 90°
• Cell volume: 4888.9 ± 0.4 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0692
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.165
• Weighted residual factors for all reflections included in the refinement: 0.1756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No