Information card for entry 7129677

Structure parameters

• Formula: C42 H60 Br2 N2 Si4
• Calculated formula: C42 H60 Br2 N2 Si4
• SMILES: Br[Si@@]1([Si@](Br)(N([Si](C)(C)c2ccccc2)c2c(cccc2C(C)C)C(C)C)CC1)N([Si](C)(C)c1ccccc1)c1c(cccc1C(C)C)C(C)C.Br[Si@]1([Si@@](Br)(N([Si](C)(C)c2ccccc2)c2c(cccc2C(C)C)C(C)C)CC1)N([Si](C)(C)c1ccccc1)c1c(cccc1C(C)C)C(C)C
• Title of publication: Tetracyclic silaheterocycle formed through a pericyclic reaction cascade including a two-fold intramolecular C–C bond activation
• Authors of publication: Lips, Felicitas; Helmer, Joschua; Pakkanen, Olli J.; Gendy, Chris; Hepp, Alexander; Tuononen, Heikki M.
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 18.4502 ± 0.0016 Å
• b: 8.4359 ± 0.0007 Å
• c: 27.821 ± 0.002 Å
• α: 90°
• β: 93.7 ± 0.002°
• γ: 90°
• Cell volume: 4321.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0519
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.227
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No