Information card for entry 1513668

Structure parameters

• Formula: C39 H36 N4 Si
• Calculated formula: C39 H36 N4 Si
• SMILES: [Si](C1=C2[C@@H]3C(C([C@]2(c2c3ccc3ccccc23)C2=C1CCc1ccccc21)(C#N)C#N)(C#N)C#N)(C(C)C)(C(C)C)C(C)C.[Si](C1=C2[C@H]3C(C([C@@]2(c2c3ccc3ccccc23)C2=C1CCc1ccccc21)(C#N)C#N)(C#N)C#N)(C(C)C)(C(C)C)C(C)C
• Title of publication: Pentalenes with novel topologies: exploiting the cascade carbopalladation reaction between alkynes and gem-dibromoolefins
• Authors of publication: London, Gábor; von Wantoch Rekowski, Margarete; Dumele, Oliver; Schweizer, W. Bernd; Gisselbrecht, Jean-Paul; Boudon, Corinne; Diederich, François
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 3
• Pages of publication: 965
• a: 8.265 ± 0.002 Å
• b: 11.375 ± 0.003 Å
• c: 17.895 ± 0.004 Å
• α: 105.856 ± 0.009°
• β: 99.89 ± 0.009°
• γ: 94.67 ± 0.01°
• Cell volume: 1579.6 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0986
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No