Information card for entry 1513669

Structure parameters

• Formula: C45 H42 Cl2 N2 O4 Si
• Calculated formula: C45 H42 Cl2 N2 O4 Si
• SMILES: ClC1=C(Cl)C(=O)[C@@]2([C@@H]3C4=C([Si](C(C)C)(C(C)C)C(C)C)c5c([C@]4(c4c3ccc3ccccc43)[C@@]2(C1=O)C#N)c1ccccc1cc5)C#N.O(CC)C(=O)C.ClC1=C(Cl)C(=O)[C@]2([C@H]3C4=C([Si](C(C)C)(C(C)C)C(C)C)c5c([C@@]4(c4c3ccc3ccccc43)[C@]2(C1=O)C#N)c1ccccc1cc5)C#N.O(CC)C(=O)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: 20.094 ± 0.007 Å
• b: 17.545 ± 0.006 Å
• c: 24.43 ± 0.008 Å
• α: 90°
• β: 112.452 ± 0.005°
• γ: 90°
• Cell volume: 7960 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.2916
• Residual factor for significantly intense reflections: 0.2692
• Weighted residual factors for significantly intense reflections: 0.6166
• Weighted residual factors for all reflections included in the refinement: 0.6271
• Goodness-of-fit parameter for all reflections included in the refinement: 3.589
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No