Information card for entry 4119681

Structure parameters

• Formula: C28 H22 Br4 I N3 Pd
• Calculated formula: C28 H22 Br4 I N3 Pd
• SMILES: [Pd]12(Br)(Br)([n]3ccccc3C(c3[n]1cccc3)c1[n]2cccc1)c1ccccc1c1ccccc1.[I-](Br)Br
• 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: 13.5583 ± 0.0003 Å
• b: 12.5698 ± 0.0002 Å
• c: 17.5426 ± 0.0012 Å
• α: 90°
• β: 103.335 ± 0.007°
• γ: 90°
• Cell volume: 2909.1 ± 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: 0.0253
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0588
• Weighted residual factors for all reflections included in the refinement: 0.0589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No