Information card for entry 7102293

Structure parameters

• Formula: C34 H30 O4
• Calculated formula: C34 H30 O4
• SMILES: O1c2cc3cc4cc5c(cc4cc3cc2OC21CCCCC2)cc1cc2OC3(Oc2cc1c5)CCCCC3
• Title of publication: A new functionalization strategy for pentacene.
• Authors of publication: Anthony, John E; Gierschner, Johannes; Landis, Chad A; Parkin, Sean R; Sherman, Jes B; Bakus Ii, Ronald C
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 45
• Pages of publication: 4746 - 4748
• a: 16.8238 ± 0.0005 Å
• b: 6.9549 ± 0.0002 Å
• c: 42.3258 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4952.5 ± 0.3 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0824
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1514
• Weighted residual factors for all reflections included in the refinement: 0.1639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No