Information card for entry 4035460

Structure parameters

• Formula: C26 H22 Si
• Calculated formula: C26 H22 Si
• SMILES: [Si]1(c2c(c3c(c4c1cccc4)c(c1ccccc1)ccc3)cccc2)(C)C
• Title of publication: Ir-Catalyzed Synthesis of Substituted Tribenzosilepins by Dehydrogenative C-H/Si-H Coupling.
• Authors of publication: Shibata, Takanori; Uno, Ninna; Sasaki, Tomoya; Takano, Hideaki; Sato, Tatsuki; Kanyiva, Kyalo Stephen
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 7
• Pages of publication: 3426 - 3432
• a: 15.2591 ± 0.0003 Å
• b: 6.82403 ± 0.00012 Å
• c: 37.8298 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3939.16 ± 0.13 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No