Information card for entry 4118635

Structure parameters

• Formula: C16 H12 Cr O3
• Calculated formula: C16 H12 Cr O3
• SMILES: [Cr]12345([CH]6=[CH]1[CH]2=[CH]3[C]46=[C]5(C)c1ccccc1)(C#[O])(C#[O])C#[O]
• Title of publication: Mechanisms by which Alkynes React with CpCr(CO)3H. Application to Radical Cyclization
• Authors of publication: Deven P. Estes; Jack R. Norton; Steffen Jockusch; Wesley Sattler
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 15512 - 15518
• a: 10.281 ± 0.004 Å
• b: 11.029 ± 0.004 Å
• c: 12.894 ± 0.004 Å
• α: 90°
• β: 112.791 ± 0.005°
• γ: 90°
• Cell volume: 1347.9 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.1868
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1289
• Weighted residual factors for all reflections included in the refinement: 0.1663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No