Information card for entry 1506600

Structure parameters

• Formula: C44 H50 Br4 Si2
• Calculated formula: C44 H50 Br4 Si2
• SMILES: Brc1cc2cc3c(C#C[Si](C(C)C)(C(C)C)C(C)C)c4c(c(c3cc2cc1Br)C#C[Si](C(C)C)(C(C)C)C(C)C)cc1cc(Br)c(Br)cc1c4
• 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: 8.675 ± 0.0002 Å
• b: 17.632 ± 0.0004 Å
• c: 14.657 ± 0.0003 Å
• α: 90°
• β: 105.824 ± 0.0008°
• γ: 90°
• Cell volume: 2156.94 ± 0.08 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1068
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.1533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No