Information card for entry 1506597

Structure parameters

• Formula: C44 H52 Br2 Si2
• Calculated formula: C44 H52 Br2 Si2
• SMILES: [Si](C#Cc1c2cc3cc(Br)c(Br)cc3cc2c(c2cc3ccccc3cc12)C#C[Si](C(C)C)(C(C)C)C(C)C)(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: 9.1268 ± 0.0002 Å
• b: 13.829 ± 0.0003 Å
• c: 16.6202 ± 0.0004 Å
• α: 72.3531 ± 0.001°
• β: 83.9322 ± 0.0009°
• γ: 87.7702 ± 0.0009°
• Cell volume: 1987.75 ± 0.08 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: 0.0842
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No