Information card for entry 1551413

Structure parameters

• Formula: C21 H15 N3 O3 Pd
• Calculated formula: C21 H15 N3 O3 Pd
• SMILES: [Pd]123N(C(=O)CC3CN3C(=[O]1)c1ccccc1C3=O)c1c3[n]2cccc3ccc1
• Title of publication: Activation of diverse carbon-heteroatom and carbon-carbon bonds via palladium(ii)-catalysed beta-X elimination
• Authors of publication: Van T. Tran; John A. Gurak Jr; Kin S. Yang; Keary M. Engle
• Journal of publication: Nature Chemistry
• Year of publication: 2018
• Journal volume: 10
• Pages of publication: 1126 - 1133
• a: 15.0023 ± 0.0014 Å
• b: 6.9693 ± 0.0009 Å
• c: 17.7197 ± 0.0015 Å
• α: 90°
• β: 112.945 ± 0.002°
• γ: 90°
• Cell volume: 1706.1 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No