Information card for entry 4119683

Structure parameters

• Formula: C28 H22 Cl4 I N3 Pd
• Calculated formula: C28 H22 Cl4 I N3 Pd
• SMILES: [I+](Cl)Cl.[Pd]12(Cl)(Cl)(c3ccccc3c3ccccc3)[n]3ccccc3C(c3cccc[n]13)c1cccc[n]21
• Title of publication: A Detailed Study of Acetate-Assisted C-H Activation at Palladium(IV) Centers
• Authors of publication: Ansis Maleckis; Jeff W. Kampf; Melanie S. Sanford
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 6618 - 6625
• a: 13.934 ± 0.0003 Å
• b: 12.6639 ± 0.0002 Å
• c: 15.8661 ± 0.0011 Å
• α: 90°
• β: 92.745 ± 0.007°
• γ: 90°
• Cell volume: 2796.5 ± 0.2 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 6
• 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: 0.0257
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0592
• Weighted residual factors for all reflections included in the refinement: 0.0603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No