Information card for entry 4078797

Structure parameters

• Formula: C21 H25 Cr N O4 Si
• Calculated formula: C21 H25 Cr N O4 Si
• SMILES: [Cr]12345([c]6([cH]5[cH]4[cH]3[cH]2[c]16C1OCC(N=1)(C)C)C(C#C[Si](C)(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: 7.8676 ± 0.0008 Å
• b: 9.1352 ± 0.0007 Å
• c: 16.2751 ± 0.0009 Å
• α: 80.102 ± 0.004°
• β: 80.818 ± 0.005°
• γ: 88.077 ± 0.004°
• Cell volume: 1137.53 ± 0.16 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections included in the refinement: 0.037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 1.54183 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No