Information card for entry 1504843

Structure parameters

• Chemical name: 13-(4-methylphenylethynyl)-6-(triisopropylethynyl)pentacene
• Formula: C42 H40 Si
• Calculated formula: C42 H40 Si
• SMILES: [Si](C#Cc1c2cc3ccccc3cc2c(c2cc3ccccc3cc12)C#Cc1ccc(cc1)C)(C(C)C)(C(C)C)C(C)C
• Title of publication: Exploring electronically polarized pentacenes.
• Authors of publication: Lehnherr, Dan; McDonald, Robert; Tykwinski, Rik R.
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 19
• Pages of publication: 4163 - 4166
• a: 12.0801 ± 0.0014 Å
• b: 13.1806 ± 0.0015 Å
• c: 13.6258 ± 0.0016 Å
• α: 95.3146 ± 0.0018°
• β: 115.297 ± 0.0016°
• γ: 116.208 ± 0.0016°
• Cell volume: 1650.6 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0726
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1392
• Weighted residual factors for all reflections included in the refinement: 0.1529
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No