Information card for entry 4125401

Structure parameters

• Formula: C50 H56 Si2
• Calculated formula: C50 H56 Si2
• SMILES: c1c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c3c(c2cc2c(c4c(c12)ccc1c4cccc1)C#C[Si](C(C)C)(C(C)C)C(C)C)ccc1c3cccc1
• 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: 8.0412 ± 0.0003 Å
• b: 11.639 ± 0.0005 Å
• c: 11.9019 ± 0.0005 Å
• α: 102.909 ± 0.003°
• β: 99.46 ± 0.003°
• γ: 101.377 ± 0.003°
• Cell volume: 1038.8 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0559
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1292
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No