Information card for entry 1506595

Structure parameters

• Formula: C46 H50 N2 Si
• Calculated formula: C46 H50 N2 Si2
• SMILES: [Si](C#Cc1c2cc3cc(c(cc3cc2c(c2cc3ccccc3cc12)C#C[Si](C(C)C)(C(C)C)C(C)C)C#N)C#N)(C(C)C)(C(C)C)C(C)C
• Title of publication: Synthesis and characterization of electron-deficient pentacenes.
• Authors of publication: Swartz, Christopher R.; Parkin, Sean R.; Bullock, Joseph E.; Anthony, John E.; Mayer, Alex C.; Malliaras, George G.
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 15
• Pages of publication: 3163 - 3166
• a: 7.8623 ± 0.0001 Å
• b: 15.1731 ± 0.0002 Å
• c: 17.1191 ± 0.0003 Å
• α: 74.7278 ± 0.0007°
• β: 85.9386 ± 0.0007°
• γ: 84.9098 ± 0.0007°
• Cell volume: 1959.95 ± 0.05 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1396
• Weighted residual factors for all reflections included in the refinement: 0.1438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.234
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No