Information card for entry 7201836

Structure parameters

• Formula: C36 H34
• Calculated formula: C36 H34
• SMILES: c1(c2cc3ccccc3cc2c(c2cc3ccccc3cc12)C#CCCCCC)C#CCCCCC
• Title of publication: The influence of side chains on the structures and properties of functionalized pentacenes
• Authors of publication: Chen, Jihua; Subramanian, Sankar; Parkin, Sean R.; Siegler, Maxime; Gallup, Kaitlin; Haughn, Chelsea; Martin, David C.; Anthony, John E.
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2008
• Journal volume: 18
• Journal issue: 17
• Pages of publication: 1961
• a: 12.3212 ± 0.0003 Å
• b: 5.142 ± 0.0002 Å
• c: 20.803 ± 0.0007 Å
• α: 90°
• β: 101.16 ± 0.0012°
• γ: 90°
• Cell volume: 1293.06 ± 0.07 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 2
• 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: 0.1015
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1259
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No