Information card for entry 4078798

Structure parameters

• Formula: C22 H24 Cr O4 Si
• Calculated formula: C22 H24 Cr O4 Si
• SMILES: [Cr]12345([c]67[c]1([cH]2[cH]3[cH]4[cH]56)C[C@@H]1C(=O)C(=C[C@@H]([C@H]1C=C)C7)[Si](C)(C)C)(C#[O])(C#[O])C#[O].[Cr]12345([c]67[c]1([cH]2[cH]3[cH]4[cH]56)C[C@H]1C(=O)C(=C[C@H]([C@@H]1C=C)C7)[Si](C)(C)C)(C#[O])(C#[O])C#[O]
• Title of publication: A Synthetic and Mechanistic Investigation of the Chromium Tricarbonyl-Mediated Masamune‒Bergman Cyclization. Direct Observation of a Ground-State Tripletp-Benzyne Biradical
• Authors of publication: Ylijoki, Kai E. O.; Lavy, Séverine; Fretzen, Angelika; Kündig, E. Peter; Berclaz, Théo; Bernardinelli, Gérald; Besnard, Céline
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 15
• Pages of publication: 5396
• a: 10.3241 ± 0.0007 Å
• b: 15.1982 ± 0.0009 Å
• c: 13.3413 ± 0.001 Å
• α: 90°
• β: 94.973 ± 0.006°
• γ: 90°
• Cell volume: 2085.5 ± 0.2 ų
• Cell temperature: 220 K
• Ambient diffraction temperature: 220 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for all reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.0474
• Weighted residual factors for all reflections included in the refinement: 0.048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.7554
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No