Information card for entry 1513670

Structure parameters

• Formula: C39 H38 O2 Si
• Calculated formula: C39 H38 O2 Si
• SMILES: [Si](C1=C2[C@H]3c4ccc5ccccc5c4[C@]2(c2c4ccccc4ccc12)[C@H]1[C@@H]3C(=O)C=CC1=O)(C(C)C)(C(C)C)C(C)C.[Si](C1=C2[C@@H]3c4ccc5ccccc5c4[C@@]2(c2c4ccccc4ccc12)[C@@H]1[C@H]3C(=O)C=CC1=O)(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: 14.703 ± 0.015 Å
• b: 14.833 ± 0.016 Å
• c: 15.051 ± 0.016 Å
• α: 85.804 ± 0.018°
• β: 87.16 ± 0.019°
• γ: 66.309 ± 0.015°
• Cell volume: 2997 ± 5 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: 0.2153
• Residual factor for significantly intense reflections: 0.1187
• Weighted residual factors for significantly intense reflections: 0.3035
• Weighted residual factors for all reflections included in the refinement: 0.3506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No