Information card for entry 4034200

Structure parameters

• Chemical name: Trimethyl(6-benzyl-8-phenylbicyclo[4.2.1]nona-2,4,7-trien-7-yl)silane
• Formula: C25 H28 Si
• Calculated formula: C25 H28 Si
• SMILES: [Si](C1=C(c2ccccc2)[C@@H]2C[C@]1(C=CC=C2)Cc1ccccc1)(C)(C)C.[Si](C1=C(c2ccccc2)[C@H]2C[C@@]1(C=CC=C2)Cc1ccccc1)(C)(C)C
• Title of publication: The Synthesis of Bicyclo[4.2.1]nona-2,4,7-trienes by [6π + 2π]-Cycloaddition of 1-Substituted 1,3,5-Cycloheptatrienes Catalyzed by Titanium and Cobalt Complexes.
• Authors of publication: D'yakonov, Vladimir A.; Kadikova, Gulnara N.; Nasretdinov, Ramil N.; Dzhemileva, Lilya U.; Dzhemilev, Usein M.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 14
• Pages of publication: 9058 - 9066
• a: 12.2208 ± 0.001 Å
• b: 12.8625 ± 0.0012 Å
• c: 13.9416 ± 0.0011 Å
• α: 80.472 ± 0.007°
• β: 77.833 ± 0.007°
• γ: 76.994 ± 0.008°
• Cell volume: 2071.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1517
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.1441
• Weighted residual factors for all reflections included in the refinement: 0.1787
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No