Information card for entry 1551184

Structure parameters

• Formula: C50 H42 O2 Si2
• Calculated formula: C50 H42 O2 Si2
• SMILES: [Si]1(c2c([C@]34[C@]56c7c([C@@H](C8=C6[C@](C(=C13)c1ccc(OC)cc1)(c1ccccc41)c1c([Si]8(C)C)cccc1)c1c5cc(OC)cc1)cccc7)cccc2)(C)C.[Si]1(c2c([C@@]34[C@@]56c7c([C@H](C8=C6[C@@](C(=C13)c1ccc(OC)cc1)(c1ccccc41)c1c([Si]8(C)C)cccc1)c1c5cc(OC)cc1)cccc7)cccc2)(C)C
• Title of publication: Consecutive HDDA and TDDA reactions of silicon-tethered tetraynes for the synthesis of dibenzosilole-fused polycyclic compounds and their unique reactivity
• Authors of publication: Mitake, Akihito; Nagai, Rikako; Sekine, Ayato; Takano, Hideaki; Sugimura, Natsuhiko; Kanyiva, Kyalo Stephen; Shibata, Takanori
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 10.8703 ± 0.0006 Å
• b: 19.3209 ± 0.0008 Å
• c: 19.3242 ± 0.001 Å
• α: 90°
• β: 99.584 ± 0.007°
• γ: 90°
• Cell volume: 4001.9 ± 0.4 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.1134
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1465
• Weighted residual factors for all reflections included in the refinement: 0.1699
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No