Information card for entry 4116396

Structure parameters

• Formula: C14 H14 Cr O3
• Calculated formula: C14 H14 Cr O3
• SMILES: [Cr]12345([cH]6[c]75[c]4([cH]3[cH]2[cH]16)C[C@@H]([C@@H]7C)C)(C#[O])(C#[O])C#[O]
• Title of publication: Asymmetric Hydrogenation of Unfunctionalized Tetrasubstituted Olefins with a Cationic Zirconocene Catalyst
• Authors of publication: Malisa V. Troutman; Daniel H. Appella; Stephen L. Buchwald
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1999
• Journal volume: 121
• Pages of publication: 4916 - 4917
• a: 7.4857 ± 0.0003 Å
• b: 9.9727 ± 0.0003 Å
• c: 17.7714 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1326.68 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.069
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for all reflections: 0.1395
• Weighted residual factors for significantly intense reflections: 0.1277
• Goodness-of-fit parameter for all reflections: 1.133
• Goodness-of-fit parameter for significantly intense reflections: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No