Information card for entry 4021905

Structure parameters

• Formula: C28 H42 Cr O5 Si2
• Calculated formula: C28 H42 Cr O5 Si2
• SMILES: [Cr]12345([c]6([cH]5[cH]4[cH]3[cH]2[cH]16)C1=C([Si](C(C)C)(C(C)C)C(C)C)C(=O)[C@@H]([Si](C)(C)C)[C@@]1(OC)C)(C#[O])(C#[O])C#[O].[Cr]12345([c]6([cH]5[cH]4[cH]3[cH]2[cH]16)C1=C([Si](C(C)C)(C(C)C)C(C)C)C(=O)[C@H]([Si](C)(C)C)[C@]1(OC)C)(C#[O])(C#[O])C#[O]
• Title of publication: Stereoselective [4 + 1] Annulation Reactions with Silyl Vinylketenes Derived from Fischer Carbene Complexes
• Authors of publication: William H. Moser; Laura A. Feltes; Liangdong Sun; Matthew W. Giese; Ryan W. Farrell
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 6542 - 6546
• a: 9.7249 ± 0.0004 Å
• b: 21.6847 ± 0.0009 Å
• c: 14.6103 ± 0.0006 Å
• α: 90°
• β: 102.439 ± 0.001°
• γ: 90°
• Cell volume: 3008.7 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0448
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.0955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No