Information card for entry 4027748

Structure parameters

• Formula: C40 H44 Si4
• Calculated formula: C40 H44 Si4
• SMILES: c1cccc2c1c(c1c(c2C#C[Si](C)(C)C)c2c(c3ccccc3c(c12)C#C[Si](C)(C)C)C#C[Si](C)(C)C)C#C[Si](C)(C)C
• Title of publication: Synthesis of 1,8,9,16-Tetrakis(trimethylsilyl)tetra-cata-tetrabenzoquadrannulene
• Authors of publication: Bharat Kumar; Benjamin T. King
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 10617 - 10622
• a: 10.832 ± 0.0016 Å
• b: 10.393 ± 0.0015 Å
• c: 17.083 ± 0.003 Å
• α: 90°
• β: 101.151 ± 0.003°
• γ: 90°
• Cell volume: 1886.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1181
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No