Information card for entry 2215040

Structure parameters

• Chemical name: 2,3,9,10-Tetrakis(triisopropylsilylethynyl)- 6,13-bis(trimethylsilylethynyl)pentacene
• Formula: C76 H110 Si6
• Calculated formula: C76 H110 Si6
• Title of publication: Non-merohedral twin crystal of 2,3,9,10-tetrakis(triisopropylsilylethynyl)-6,13-bis(trimethylsilylethynyl)pentacene
• Authors of publication: Jiang, Jinyue; Kaafarani, Bilal R.; Kirschbaum, Kristin; Hu, Ying; Neckers, Douglas C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3760 - o3761
• a: 10.6492 ± 0.0012 Å
• b: 19.1865 ± 0.0018 Å
• c: 18.6632 ± 0.0014 Å
• α: 90°
• β: 91.236 ± 0.004°
• γ: 90°
• Cell volume: 3812.4 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0701
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1356
• Weighted residual factors for all reflections included in the refinement: 0.154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.316
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes