Information card for entry 4125402

Structure parameters

• Formula: C50 H56 Si2
• Calculated formula: C50 H56 Si2
• SMILES: c12c(c3ccc4c(c3c2cc2c(c3c(c2c1)c1c(cc3)cccc1)C#C[Si](C(C)C)(C(C)C)C(C)C)cccc4)C#C[Si](C(C)C)(C(C)C)C(C)C
• Title of publication: Modulating Paratropicity Strength in Diareno-Fused Antiaromatics.
• Authors of publication: Frederickson, Conerd K.; Zakharov, Lev N.; Haley, Michael M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 51
• Pages of publication: 16827 - 16838
• a: 8.0881 ± 0.0005 Å
• b: 25.6677 ± 0.0015 Å
• c: 10.3505 ± 0.0006 Å
• α: 90°
• β: 104.61 ± 0.004°
• γ: 90°
• Cell volume: 2079.3 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.1168
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1389
• Weighted residual factors for all reflections included in the refinement: 0.1628
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No