Information card for entry 7054630

Structure parameters

• Formula: C17 H24 N4 O2 Pd
• Calculated formula: C17 H24 N4 O2 Pd
• SMILES: c12cc(c(cc1N1[Pd]34N2C(=O)C[N]4(CCC[N]3(CC1=O)C)C)C)C
• Title of publication: Pd(ii) complexes with amide-based macrocycles: syntheses, properties and applications in cross-coupling reactions
• Authors of publication: Kumar, Sushil; Jha, Rajeev Ranjan; Yadav, Sunil; Gupta, Rajeev
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 3
• Pages of publication: 2042
• a: 9.864 ± 0.005 Å
• b: 10.537 ± 0.005 Å
• c: 17.033 ± 0.005 Å
• α: 90 ± 0.005°
• β: 106.046 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1701.4 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.067
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1847
• Weighted residual factors for all reflections included in the refinement: 0.2052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No