Information card for entry 4107222

Structure parameters

• Formula: C16 H16 Cr O3
• Calculated formula: C16 H16 Cr O3
• SMILES: [Cr]12345([c]6([cH]1[cH]2[cH]3[cH]4[cH]56)CC1C=CCCC1)(C#[O])(C#[O])C#[O]
• Title of publication: Palladium-Catalyzed Allylic Substitution with (η6-Arene-CH2Z)Cr(CO)3-Based Nucleophiles
• Authors of publication: Jiadi Zhang; Corneliu Stanciu; Beibei Wang; Mahmud M. Hussain; Chao-Shan Da; Patrick J. Carroll; Spencer D. Dreher; Patrick J. Walsh
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 20552 - 20560
• a: 5.999 ± 0.0005 Å
• b: 11.8071 ± 0.0009 Å
• c: 19.7318 ± 0.0015 Å
• α: 90°
• β: 92.184 ± 0.004°
• γ: 90°
• Cell volume: 1396.6 ± 0.19 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• 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: 0.0462
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No